 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer01_STD_LCPBE_augccpVDZ.in
 Output=11_L-cysteine_conformer01_STD_LCPBE_augccpVDZ.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  1.349768D+05          -8.570592D-06
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                  6.554800D-02           5.755741D-01
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            ****
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                  5.188690D+01          -2.607900D-02
                  1.934190D+01          -1.082310D-01
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            ****
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                  8.715234D+05           6.647410D-05
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                  1.921470D-01           1.433224D-02
                  8.759500D-02          -6.671210D-03
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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                  8.759500D-02          -5.693429D-01
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                  8.715234D+05          -4.336894D-06
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            P    16   1.00
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                  1.876862D+03           1.440000D-04
                  7.182361D+02           6.450000D-04
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            P    16   1.00
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                  1.747518D+00           3.609760D-01
                  6.995600D-01           2.716570D-01
                  2.516080D-01           1.049810D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
                  4.133734D+00           3.862990D-01
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                  6.995600D-01          -5.388760D-01
                  2.516080D-01          -3.454730D-01
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                  1.461500D+00           7.546420D-01
            F    1   1.00
                  5.486100D-01           1.000000D+00
            ****
            -Ga     0
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                  7.271900D+04           1.604700D-03
                  1.655200D+04           8.340200D-03
                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
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                  1.289984D+02           2.085635D-01
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                  2.295942D+01           3.878103D-01
                  9.507300D+00           1.003820D-01
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                  1.750446D+00           2.713900D-03
                  5.291900D-01          -6.977000D-04
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            P    11   1.00
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
                  5.308722D+01          -1.968164D-01
                  2.295942D+01          -1.634750D-01
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                  4.083055D+00           5.981592D-01
                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
                  1.643690D-01          -1.013500D-03
            P    11   1.00
                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
                  9.507300D+00          -8.760570D-02
                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            P    1   1.00
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
            S    7   1.00
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                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
                  0.7079710              0.7863790
                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
                 16.6827000              0.0123920
                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
                 29.2935000              0.0112420
                 16.6827000             -0.0574010
                 10.4235000              0.1106480
                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
                  9.0271500              0.0203960
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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            P    6   1.00
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
                  0.0879490              0.3539610
            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
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            S    7   1.00
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                 17.0981000              0.0096310
                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
                  4.4181900             -0.1604130
                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
                  0.0847070              0.0104040
            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
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            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  1.5708900              0.1278490
                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
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            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
                  0.0987360              0.0183780
            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
                  0.0987360              0.6329980
            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
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            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
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            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
                 21.9974000             -0.0402860
                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
                  6.6247600              0.1011250
                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
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            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
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            D    1   1.00
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            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
                 14.0509000             -0.0093130
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                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/Tuned_LCPBE/Gau-29795.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/Tuned_LCPBE/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     29796.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                16-Aug-2021 
 ******************************************
 %NoSave
 %NProc=8
 Will use up to    8 processors via shared memory.
 %Mem=42GB
 %chk=11_L-cysteine_conformer01_STD_LCPBE_augccpVDZ
 ----------------------------------------------------------------------
 #P LC-PBEPBE/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=200,Tight) 
 Polar=ROA Guess=Read Geom=Check CPHF=RdFreq IOp(1/33=1,3/107=033600000
 0,3/108=0336000000,3/119=1000000000,3/120=1000000000,3/130=-1,3/131=-1
 )
 ----------------------------------------------------------------------
 1/29=2,33=1,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=1001009,75=-5,107=336000000,108=336000000,116=-2,119=1000000000,120=1000000000,130=-1,131=-1/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=200,32=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Mon Aug 16 21:17:41 2021, MaxMem=  5637144576 cpu:               0.7 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 ONIOM results not found on unit 2.
 -----------------
 ROA calculations.
 -----------------
 TstMul:  ICh=     0
 TstMul:  Mul=     1
 TstMul:  ICh=     0
 TstMul:  Mul=     1
 Structure from the checkpoint file:  "11_L-cysteine_conformer01_STD_LCPBE_augccpVDZ.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -1.038368000000      0.050355000000      0.973144000000
  S                                                -1.995843000000     -0.295319000000     -0.543653000000
  C                                                 0.363508000000      0.594497000000      0.695573000000
  N                                                 0.423962000000      1.801216000000     -0.127846000000
  C                                                 1.257054000000     -0.497668000000      0.075532000000
  O                                                 1.175185000000     -1.658561000000      0.374863000000
  O                                                 2.147652000000     -0.028506000000     -0.799987000000
  H                                                 0.830827000000      0.823589000000      1.659371000000
  H                                                -0.978162000000     -0.853759000000      1.573271000000
  H                                                -1.621949000000      0.791783000000      1.518928000000
  H                                                 1.947126000000      0.931990000000     -0.883214000000
  H                                                -0.300279000000      1.767801000000     -0.840577000000
  H                                                 0.299163000000      2.642352000000      0.418972000000
  H                                                -1.286825000000     -1.373729000000     -0.917887000000
 Recover connectivity data from disk.
 After GenITR:
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 No MM parameters found.
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Mon Aug 16 21:17:41 2021, MaxMem=  5637144576 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.038368    0.050355    0.973144
      2         16           0       -1.995843   -0.295319   -0.543653
      3          6           0        0.363508    0.594497    0.695573
      4          7           0        0.423962    1.801216   -0.127846
      5          6           0        1.257054   -0.497668    0.075532
      6          8           0        1.175185   -1.658561    0.374863
      7          8           0        2.147652   -0.028506   -0.799987
      8          1           0        0.830827    0.823589    1.659371
      9          1           0       -0.978162   -0.853759    1.573271
     10          1           0       -1.621949    0.791783    1.518928
     11          1           0        1.947126    0.931990   -0.883214
     12          1           0       -0.300279    1.767801   -0.840577
     13          1           0        0.299163    2.642352    0.418972
     14          1           0       -1.286825   -1.373729   -0.917887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.826724   0.000000
     3  C    1.529180   2.809625   0.000000
     4  N    2.533003   3.228593   1.462137   0.000000
     5  C    2.524876   3.317480   1.541330   2.453624   0.000000
     6  O    2.859747   3.571767   2.416184   3.575907   1.201655
     7  O    3.647045   4.159982   2.409980   2.602069   1.334096
     8  H    2.136045   3.754375   1.095343   2.077363   2.106166
     9  H    1.086830   2.414311   2.160527   3.450890   2.714077
    10  H    1.090029   2.361319   2.158443   2.813640   3.469111
    11  H    3.624434   4.143500   2.261485   1.909493   1.854539
    12  H    2.604607   2.686925   2.043774   1.016675   2.897739
    13  H    2.968930   3.850144   2.067452   1.010987   3.300793
    14  H    2.380282   1.343773   3.033276   3.692050   2.868045
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232273   0.000000
     8  H    2.815957   2.916939   0.000000
     9  H    2.592449   4.010500   2.468471   0.000000
    10  H    3.890634   4.501126   2.456999   1.767830   0.000000
    11  H    2.981544   0.984728   2.778959   4.216696   4.304444
    12  H    3.923550   3.036566   2.901840   3.627501   2.875185
    13  H    4.389443   3.469331   2.264764   3.897019   2.885339
    14  H    2.795322   3.690414   3.994360   2.563496   3.277166
                   11         12         13         14
    11  H    0.000000
    12  H    2.398172   0.000000
    13  H    2.708654   1.646400   0.000000
    14  H    3.971899   3.293700   4.520117   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.96D-17
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.038368    0.050355    0.973144
      2         16           0       -1.995843   -0.295319   -0.543653
      3          6           0        0.363508    0.594497    0.695573
      4          7           0        0.423962    1.801216   -0.127846
      5          6           0        1.257054   -0.497668    0.075532
      6          8           0        1.175185   -1.658561    0.374863
      7          8           0        2.147652   -0.028506   -0.799987
      8          1           0        0.830827    0.823589    1.659371
      9          1           0       -0.978162   -0.853759    1.573271
     10          1           0       -1.621949    0.791783    1.518928
     11          1           0        1.947126    0.931990   -0.883214
     12          1           0       -0.300279    1.767801   -0.840577
     13          1           0        0.299162    2.642352    0.418972
     14          1           0       -1.286825   -1.373729   -0.917887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.0883872           1.5855371           1.3175751
 Leave Link  202 at Mon Aug 16 21:17:41 2021, MaxMem=  5637144576 cpu:               0.1 elap:               0.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 4 1.00
     Exponent=  1.3010000000D+01 Coefficients=  1.9685000000D-02
     Exponent=  1.9620000000D+00 Coefficients=  1.3797700000D-01
     Exponent=  4.4460000000D-01 Coefficients=  4.7814800000D-01
     Exponent=  1.2200000000D-01 Coefficients=  5.0124000000D-01
 S 1 1.00
     Exponent=  1.2200000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.9740000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  7.2700000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients=  6.9200000000D-04
     Exponent=  1.0000000000D+03 Coefficients=  5.3290000000D-03
     Exponent=  2.2800000000D+02 Coefficients=  2.7077000000D-02
     Exponent=  6.4710000000D+01 Coefficients=  1.0171800000D-01
     Exponent=  2.1060000000D+01 Coefficients=  2.7474000000D-01
     Exponent=  7.4950000000D+00 Coefficients=  4.4856400000D-01
     Exponent=  2.7970000000D+00 Coefficients=  2.8507400000D-01
     Exponent=  5.2150000000D-01 Coefficients=  1.5204000000D-02
     Exponent=  1.5960000000D-01 Coefficients= -3.1910000000D-03
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients= -1.4600000000D-04
     Exponent=  1.0000000000D+03 Coefficients= -1.1540000000D-03
     Exponent=  2.2800000000D+02 Coefficients= -5.7250000000D-03
     Exponent=  6.4710000000D+01 Coefficients= -2.3312000000D-02
     Exponent=  2.1060000000D+01 Coefficients= -6.3955000000D-02
     Exponent=  7.4950000000D+00 Coefficients= -1.4998100000D-01
     Exponent=  2.7970000000D+00 Coefficients= -1.2726200000D-01
     Exponent=  5.2150000000D-01 Coefficients=  5.4452900000D-01
     Exponent=  1.5960000000D-01 Coefficients=  5.8049600000D-01
 S 1 1.00
     Exponent=  1.5960000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.6900000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  9.4390000000D+00 Coefficients=  3.8109000000D-02
     Exponent=  2.0020000000D+00 Coefficients=  2.0948000000D-01
     Exponent=  5.4560000000D-01 Coefficients=  5.0855700000D-01
     Exponent=  1.5170000000D-01 Coefficients=  4.6884200000D-01
 P 1 1.00
     Exponent=  1.5170000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.0410000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients=  7.0000000000D-04
     Exponent=  1.3570000000D+03 Coefficients=  5.3890000000D-03
     Exponent=  3.0930000000D+02 Coefficients=  2.7406000000D-02
     Exponent=  8.7730000000D+01 Coefficients=  1.0320700000D-01
     Exponent=  2.8560000000D+01 Coefficients=  2.7872300000D-01
     Exponent=  1.0210000000D+01 Coefficients=  4.4854000000D-01
     Exponent=  3.8380000000D+00 Coefficients=  2.7823800000D-01
     Exponent=  7.4660000000D-01 Coefficients=  1.5440000000D-02
     Exponent=  2.2480000000D-01 Coefficients= -2.8640000000D-03
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients= -1.5300000000D-04
     Exponent=  1.3570000000D+03 Coefficients= -1.2080000000D-03
     Exponent=  3.0930000000D+02 Coefficients= -5.9920000000D-03
     Exponent=  8.7730000000D+01 Coefficients= -2.4544000000D-02
     Exponent=  2.8560000000D+01 Coefficients= -6.7459000000D-02
     Exponent=  1.0210000000D+01 Coefficients= -1.5807800000D-01
     Exponent=  3.8380000000D+00 Coefficients= -1.2183100000D-01
     Exponent=  7.4660000000D-01 Coefficients=  5.4900300000D-01
     Exponent=  2.2480000000D-01 Coefficients=  5.7881500000D-01
 S 1 1.00
     Exponent=  2.2480000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.1240000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.3550000000D+01 Coefficients=  3.9919000000D-02
     Exponent=  2.9170000000D+00 Coefficients=  2.1716900000D-01
     Exponent=  7.9730000000D-01 Coefficients=  5.1031900000D-01
     Exponent=  2.1850000000D-01 Coefficients=  4.6221400000D-01
 P 1 1.00
     Exponent=  2.1850000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  5.6110000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.1700000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  2.3000000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients=  7.1000000000D-04
     Exponent=  1.7590000000D+03 Coefficients=  5.4700000000D-03
     Exponent=  4.0080000000D+02 Coefficients=  2.7837000000D-02
     Exponent=  1.1370000000D+02 Coefficients=  1.0480000000D-01
     Exponent=  3.7030000000D+01 Coefficients=  2.8306200000D-01
     Exponent=  1.3270000000D+01 Coefficients=  4.4871900000D-01
     Exponent=  5.0250000000D+00 Coefficients=  2.7095200000D-01
     Exponent=  1.0130000000D+00 Coefficients=  1.5458000000D-02
     Exponent=  3.0230000000D-01 Coefficients= -2.5850000000D-03
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients= -1.6000000000D-04
     Exponent=  1.7590000000D+03 Coefficients= -1.2630000000D-03
     Exponent=  4.0080000000D+02 Coefficients= -6.2670000000D-03
     Exponent=  1.1370000000D+02 Coefficients= -2.5716000000D-02
     Exponent=  3.7030000000D+01 Coefficients= -7.0924000000D-02
     Exponent=  1.3270000000D+01 Coefficients= -1.6541100000D-01
     Exponent=  5.0250000000D+00 Coefficients= -1.1695500000D-01
     Exponent=  1.0130000000D+00 Coefficients=  5.5736800000D-01
     Exponent=  3.0230000000D-01 Coefficients=  5.7275900000D-01
 S 1 1.00
     Exponent=  3.0230000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.8960000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.7700000000D+01 Coefficients=  4.3018000000D-02
     Exponent=  3.8540000000D+00 Coefficients=  2.2891300000D-01
     Exponent=  1.0460000000D+00 Coefficients=  5.0872800000D-01
     Exponent=  2.7530000000D-01 Coefficients=  4.6053100000D-01
 P 1 1.00
     Exponent=  2.7530000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.8560000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1850000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  3.3200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  2.4763500000D-04
     Exponent=  1.6610000000D+04 Coefficients=  1.9202600000D-03
     Exponent=  3.7810000000D+03 Coefficients=  9.9619200000D-03
     Exponent=  1.0710000000D+03 Coefficients=  4.0297500000D-02
     Exponent=  3.4980000000D+02 Coefficients=  1.2860400000D-01
     Exponent=  1.2630000000D+02 Coefficients=  3.0348000000D-01
     Exponent=  4.9260000000D+01 Coefficients=  4.2143200000D-01
     Exponent=  2.0160000000D+01 Coefficients=  2.3078100000D-01
     Exponent=  5.7200000000D+00 Coefficients=  1.7897100000D-02
     Exponent=  2.1820000000D+00 Coefficients= -2.9751600000D-03
     Exponent=  4.3270000000D-01 Coefficients=  8.4952200000D-04
     Exponent=  1.5700000000D-01 Coefficients= -3.6793600000D-04
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients= -6.8703900000D-05
     Exponent=  1.6610000000D+04 Coefficients= -5.2768100000D-04
     Exponent=  3.7810000000D+03 Coefficients= -2.7967100000D-03
     Exponent=  1.0710000000D+03 Coefficients= -1.1265100000D-02
     Exponent=  3.4980000000D+02 Coefficients= -3.8883400000D-02
     Exponent=  1.2630000000D+02 Coefficients= -9.9502500000D-02
     Exponent=  4.9260000000D+01 Coefficients= -1.9974000000D-01
     Exponent=  2.0160000000D+01 Coefficients= -1.2336000000D-01
     Exponent=  5.7200000000D+00 Coefficients=  5.1319400000D-01
     Exponent=  2.1820000000D+00 Coefficients=  6.0712000000D-01
     Exponent=  4.3270000000D-01 Coefficients=  3.9675300000D-02
     Exponent=  1.5700000000D-01 Coefficients= -9.4686400000D-03
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  1.9907700000D-05
     Exponent=  1.6610000000D+04 Coefficients=  1.5348300000D-04
     Exponent=  3.7810000000D+03 Coefficients=  8.0950300000D-04
     Exponent=  1.0710000000D+03 Coefficients=  3.2897400000D-03
     Exponent=  3.4980000000D+02 Coefficients=  1.1296700000D-02
     Exponent=  1.2630000000D+02 Coefficients=  2.9638500000D-02
     Exponent=  4.9260000000D+01 Coefficients=  5.9985100000D-02
     Exponent=  2.0160000000D+01 Coefficients=  4.1324800000D-02
     Exponent=  5.7200000000D+00 Coefficients= -2.0747400000D-01
     Exponent=  2.1820000000D+00 Coefficients= -3.9288900000D-01
     Exponent=  4.3270000000D-01 Coefficients=  6.3284000000D-01
     Exponent=  1.5700000000D-01 Coefficients=  5.5692400000D-01
 S 1 1.00
     Exponent=  1.5700000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  5.0700000000D-02 Coefficients=  1.0000000000D+00
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients=  4.4754100000D-03
     Exponent=  9.4190000000D+01 Coefficients=  3.4170800000D-02
     Exponent=  2.9750000000D+01 Coefficients=  1.4425000000D-01
     Exponent=  1.0770000000D+01 Coefficients=  3.5392800000D-01
     Exponent=  4.1190000000D+00 Coefficients=  4.5908500000D-01
     Exponent=  1.6250000000D+00 Coefficients=  2.0638300000D-01
     Exponent=  4.7260000000D-01 Coefficients=  1.0214100000D-02
     Exponent=  1.4070000000D-01 Coefficients= -6.0312200000D-05
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients= -1.1625100000D-03
     Exponent=  9.4190000000D+01 Coefficients= -8.6566400000D-03
     Exponent=  2.9750000000D+01 Coefficients= -3.9088600000D-02
     Exponent=  1.0770000000D+01 Coefficients= -9.3462500000D-02
     Exponent=  4.1190000000D+00 Coefficients= -1.4799400000D-01
     Exponent=  1.6250000000D+00 Coefficients=  3.0190400000D-02
     Exponent=  4.7260000000D-01 Coefficients=  5.6157300000D-01
     Exponent=  1.4070000000D-01 Coefficients=  5.3477600000D-01
 P 1 1.00
     Exponent=  1.4070000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  3.9900000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.7900000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  33 primitive shells out of 282 were deleted.
 There are   242 symmetry adapted cartesian basis functions of A   symmetry.
 There are   228 symmetry adapted basis functions of A   symmetry.
   228 basis functions,   447 primitive gaussians,   242 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       385.8531241237 Hartrees.
 IExCor=11009 DFT=T Ex=LC-PBE+HF Corr=PBE ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.336000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 DFx  wShort=  0.000000 wLong=  0.336000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Mon Aug 16 21:17:43 2021, MaxMem=  5637144576 cpu:              10.9 elap:               1.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   228 RedAO= T EigKep=  1.98D-05  NBF=   228
 NBsUse=   228 1.00D-06 EigRej= -1.00D+00 NBFU=   228
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   242   242   242   242   242 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Mon Aug 16 21:17:43 2021, MaxMem=  5637144576 cpu:               1.6 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Mon Aug 16 21:17:43 2021, MaxMem=  5637144576 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer01_STD_LCPBE_augccpVDZ.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000   -0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Aug 16 21:17:44 2021, MaxMem=  5637144576 cpu:               1.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5637144576 LenX=  5637023126 LenY=  5636964121
 Requested convergence on RMS density matrix=1.00D-08 within 200 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -720.712015249409    
 DIIS: error= 6.72D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -720.712015249409     IErMin= 1 ErrMin= 6.72D-03
 ErrMax= 6.72D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02
 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.72D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 GapD=    0.430 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.50D-03 MaxDP=3.45D-01              OVMax= 1.67D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.45D-03    CP:  9.71D-01
 E= -720.720912232624     Delta-E=       -0.008896983215 Rises=F Damp=F
 DIIS: error= 1.58D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -720.720912232624     IErMin= 2 ErrMin= 1.58D-03
 ErrMax= 1.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.11D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02
 Coeff-Com:  0.136D+00 0.864D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.134D+00 0.866D+00
 Gap=     0.380 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=4.10D-02 DE=-8.90D-03 OVMax= 1.10D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.96D-04    CP:  9.66D-01  1.11D+00
 E= -720.721313146933     Delta-E=       -0.000400914309 Rises=F Damp=F
 DIIS: error= 1.28D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -720.721313146933     IErMin= 3 ErrMin= 1.28D-03
 ErrMax= 1.28D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.41D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
 Coeff-Com: -0.369D-01 0.477D+00 0.560D+00
 Coeff-En:   0.000D+00 0.384D+00 0.616D+00
 Coeff:     -0.364D-01 0.476D+00 0.561D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=3.56D-04 MaxDP=1.19D-02 DE=-4.01D-04 OVMax= 5.65D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.39D-04    CP:  9.65D-01  1.15D+00  1.05D+00
 E= -720.722101275741     Delta-E=       -0.000788128809 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -720.722101275741     IErMin= 4 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.13D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.139D-01 0.818D-01 0.141D+00 0.791D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.138D-01 0.817D-01 0.141D+00 0.791D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=5.31D-03 DE=-7.88D-04 OVMax= 1.56D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.87D-05    CP:  9.64D-01  1.16D+00  1.16D+00  1.11D+00
 E= -720.722113993060     Delta-E=       -0.000012717318 Rises=F Damp=F
 DIIS: error= 7.43D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -720.722113993060     IErMin= 5 ErrMin= 7.43D-05
 ErrMax= 7.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 1.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-03-0.519D-01-0.374D-01 0.431D+00 0.658D+00
 Coeff:      0.306D-03-0.519D-01-0.374D-01 0.431D+00 0.658D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=4.85D-05 MaxDP=2.37D-03 DE=-1.27D-05 OVMax= 7.64D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.05D-05    CP:  9.63D-01  1.17D+00  1.20D+00  1.19D+00  1.10D+00
 E= -720.722119934742     Delta-E=       -0.000005941683 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -720.722119934742     IErMin= 6 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 6.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-02-0.259D-01-0.263D-01 0.950D-01 0.245D+00 0.711D+00
 Coeff:      0.138D-02-0.259D-01-0.263D-01 0.950D-01 0.245D+00 0.711D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=9.81D-06 MaxDP=5.27D-04 DE=-5.94D-06 OVMax= 1.80D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.82D-06    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.16D+00
                    CP:  1.18D+00
 E= -720.722120314619     Delta-E=       -0.000000379876 Rises=F Damp=F
 DIIS: error= 5.17D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -720.722120314619     IErMin= 7 ErrMin= 5.17D-06
 ErrMax= 5.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 3.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-03-0.175D-03-0.227D-02-0.315D-01-0.216D-01 0.195D+00
 Coeff-Com:  0.860D+00
 Coeff:      0.330D-03-0.175D-03-0.227D-02-0.315D-01-0.216D-01 0.195D+00
 Coeff:      0.860D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=4.51D-06 MaxDP=1.94D-04 DE=-3.80D-07 OVMax= 8.97D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.19D+00
                    CP:  1.30D+00  1.25D+00
 E= -720.722120364508     Delta-E=       -0.000000049889 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -720.722120364508     IErMin= 8 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 2.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04 0.245D-02 0.184D-02-0.196D-01-0.308D-01-0.464D-02
 Coeff-Com:  0.281D+00 0.770D+00
 Coeff:     -0.230D-04 0.245D-02 0.184D-02-0.196D-01-0.308D-01-0.464D-02
 Coeff:      0.281D+00 0.770D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=8.98D-05 DE=-4.99D-08 OVMax= 2.96D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.06D-07    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.20D+00
                    CP:  1.34D+00  1.38D+00  1.25D+00
 E= -720.722120370238     Delta-E=       -0.000000005730 Rises=F Damp=F
 DIIS: error= 7.25D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -720.722120370238     IErMin= 9 ErrMin= 7.25D-07
 ErrMax= 7.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 3.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-04 0.735D-03 0.834D-03-0.204D-02-0.644D-02-0.273D-01
 Coeff-Com: -0.312D-01 0.218D+00 0.848D+00
 Coeff:     -0.455D-04 0.735D-03 0.834D-03-0.204D-02-0.644D-02-0.273D-01
 Coeff:     -0.312D-01 0.218D+00 0.848D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=8.05D-07 MaxDP=4.21D-05 DE=-5.73D-09 OVMax= 1.32D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.20D+00
                    CP:  1.35D+00  1.43D+00  1.40D+00  1.22D+00
 E= -720.722120371003     Delta-E=       -0.000000000765 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -720.722120371003     IErMin=10 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 3.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-05-0.132D-03-0.471D-04 0.169D-02 0.219D-02-0.384D-02
 Coeff-Com: -0.307D-01-0.404D-01 0.125D+00 0.946D+00
 Coeff:     -0.581D-05-0.132D-03-0.471D-04 0.169D-02 0.219D-02-0.384D-02
 Coeff:     -0.307D-01-0.404D-01 0.125D+00 0.946D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=1.03D-05 DE=-7.65D-10 OVMax= 5.06D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.07D-08    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.20D+00
                    CP:  1.35D+00  1.44D+00  1.44D+00  1.33D+00  1.18D+00
 E= -720.722120371100     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 6.78D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -720.722120371100     IErMin=11 ErrMin= 6.78D-08
 ErrMax= 6.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 2.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-05-0.110D-03-0.104D-03 0.648D-03 0.126D-02 0.192D-02
 Coeff-Com: -0.403D-02-0.343D-01-0.610D-01 0.258D+00 0.838D+00
 Coeff:      0.394D-05-0.110D-03-0.104D-03 0.648D-03 0.126D-02 0.192D-02
 Coeff:     -0.403D-02-0.343D-01-0.610D-01 0.258D+00 0.838D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=1.93D-06 DE=-9.69D-11 OVMax= 1.87D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.20D+00
                    CP:  1.35D+00  1.44D+00  1.44D+00  1.35D+00  1.27D+00
                    CP:  1.09D+00
 E= -720.722120371103     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -720.722120371103     IErMin=12 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 4.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05-0.709D-05-0.170D-04-0.742D-04-0.603D-05 0.818D-03
 Coeff-Com:  0.269D-02-0.207D-02-0.276D-01-0.587D-01 0.173D+00 0.912D+00
 Coeff:      0.135D-05-0.709D-05-0.170D-04-0.742D-04-0.603D-05 0.818D-03
 Coeff:      0.269D-02-0.207D-02-0.276D-01-0.587D-01 0.173D+00 0.912D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=5.51D-07 DE=-3.18D-12 OVMax= 8.73D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.53D-09    CP:  9.63D-01  1.17D+00  1.21D+00  1.20D+00  1.20D+00
                    CP:  1.35D+00  1.44D+00  1.44D+00  1.35D+00  1.28D+00
                    CP:  1.19D+00  1.17D+00
 E= -720.722120371109     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 9.89D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -720.722120371109     IErMin=13 ErrMin= 9.89D-09
 ErrMax= 9.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-14 BMatP= 4.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-06 0.157D-04 0.124D-04-0.117D-03-0.190D-03-0.838D-04
 Coeff-Com:  0.117D-02 0.478D-02 0.298D-02-0.523D-01-0.917D-01 0.197D+00
 Coeff-Com:  0.938D+00
 Coeff:     -0.342D-06 0.157D-04 0.124D-04-0.117D-03-0.190D-03-0.838D-04
 Coeff:      0.117D-02 0.478D-02 0.298D-02-0.523D-01-0.917D-01 0.197D+00
 Coeff:      0.938D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 RMSDP=8.87D-09 MaxDP=4.24D-07 DE=-6.14D-12 OVMax= 4.09D-07

 SCF Done:  E(RLC-PBE+HF-PBE) =  -720.722120371     A.U. after   13 cycles
            NFock= 13  Conv=0.89D-08     -V/T= 2.0035
 KE= 7.182219441041D+02 PE=-2.474649283412D+03 EE= 6.498520948135D+02
 Leave Link  502 at Mon Aug 16 21:18:42 2021, MaxMem=  5637144576 cpu:             464.2 elap:              58.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   228
 NBasis=   228 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    228 NOA=    32 NOB=    32 NVA=   196 NVB=   196

 **** Warning!!: The largest alpha MO coefficient is  0.53448703D+02

 Leave Link  801 at Mon Aug 16 21:18:42 2021, MaxMem=  5637144576 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4327 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5637144576 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.05D-13 8.33D-09 XBig12= 1.00D+00 2.09D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.05D-13 8.33D-09 XBig12= 1.68D-01 6.05D-02.
     11 vectors produced by pass  2 Test12= 1.05D-13 8.33D-09 XBig12= 2.42D-02 2.90D-02.
     11 vectors produced by pass  3 Test12= 1.05D-13 8.33D-09 XBig12= 2.29D-03 9.42D-03.
     11 vectors produced by pass  4 Test12= 1.05D-13 8.33D-09 XBig12= 1.34D-04 2.26D-03.
     11 vectors produced by pass  5 Test12= 1.05D-13 8.33D-09 XBig12= 4.23D-06 3.76D-04.
     11 vectors produced by pass  6 Test12= 1.05D-13 8.33D-09 XBig12= 1.30D-07 5.19D-05.
     11 vectors produced by pass  7 Test12= 1.05D-13 8.33D-09 XBig12= 3.68D-09 9.21D-06.
     11 vectors produced by pass  8 Test12= 1.05D-13 8.33D-09 XBig12= 7.52D-11 9.28D-07.
     10 vectors produced by pass  9 Test12= 1.05D-13 8.33D-09 XBig12= 1.25D-12 1.14D-07.
      4 vectors produced by pass 10 Test12= 1.05D-13 8.33D-09 XBig12= 2.11D-14 1.34D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   113 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.795970D+02
      2  0.300359D+01  0.769793D+02
      3 -0.568593D+00 -0.432644D+00  0.690939D+02
 Isotropic polarizability for W=    0.088559       75.22 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.594619D+02 -0.203449D+02 -0.372833D+02
      2   0.303998D+02  0.161370D+02  0.121673D+02
      3   0.290622D+02  0.420784D+01  0.251160D+02
      4  -0.316450D+00 -0.104987D+02 -0.129212D+02
      5  -0.240164D+02 -0.147545D+02 -0.399460D+02
      6  -0.260375D+01  0.936474D+01  0.133596D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.653516D+00 -0.151039D+01 -0.412602D+01
      2  -0.176693D+02 -0.768810D+01 -0.281264D+02
      3   0.138542D+02  0.797039D+01  0.705358D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.183327D+01 -0.280256D+01 -0.915173D+01
      2  -0.132669D+02 -0.103174D+02 -0.690081D+02
      3   0.200284D+02  0.408985D+02  0.121507D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.775577D+00  0.278623D+01 -0.107246D+01
      2   0.278623D+01  0.127419D+01  0.152529D+01
      3  -0.107246D+01  0.152529D+01 -0.479612D+00
 OR G Eigenvalues:    -3.6928     0.3712     3.3406  Iso=    -0.0063
 Eigenvectors:
   (1)   0.690625  -0.536375   0.485118
   (2)  -0.506407   0.120234   0.853871
   (3)   0.516323   0.835372   0.188587
 w=    0.088559 a.u., Optical Rotation Beta=     -0.0063 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =       -2.65 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   26106 ScalPx= 4.56D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 5.82D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.74D-14 2.78D-09 XBig12= 1.00D+00 3.55D-01.
     30 vectors produced by pass  1 Test12= 1.74D-14 2.78D-09 XBig12= 2.25D-02 3.21D-02.
     30 vectors produced by pass  2 Test12= 1.74D-14 2.78D-09 XBig12= 1.14D-03 3.99D-03.
     30 vectors produced by pass  3 Test12= 1.74D-14 2.78D-09 XBig12= 1.41D-05 5.99D-04.
     30 vectors produced by pass  4 Test12= 1.74D-14 2.78D-09 XBig12= 1.80D-07 5.06D-05.
     30 vectors produced by pass  5 Test12= 1.74D-14 2.78D-09 XBig12= 1.64D-09 4.54D-06.
     30 vectors produced by pass  6 Test12= 1.74D-14 2.78D-09 XBig12= 1.10D-11 4.26D-07.
     30 vectors produced by pass  7 Test12= 1.74D-14 2.78D-09 XBig12= 7.10D-14 2.97D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.33D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 6.18D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 6.18D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.74D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.795970D+02  0.300359D+01 -0.568593D+00
      2   0.300359D+01  0.769793D+02 -0.432644D+00
      3  -0.568593D+00 -0.432644D+00  0.690939D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.653516D+00 -0.151039D+01 -0.412602D+01
      2  -0.176693D+02 -0.768810D+01 -0.281264D+02
      3   0.138542D+02  0.797039D+01  0.705358D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.594619D+02 -0.203449D+02 -0.372833D+02
      2   0.303998D+02  0.161370D+02  0.121673D+02
      3   0.290622D+02  0.420784D+01  0.251160D+02
      4  -0.316450D+00 -0.104987D+02 -0.129212D+02
      5  -0.240164D+02 -0.147545D+02 -0.399460D+02
      6  -0.260375D+01  0.936474D+01  0.133596D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.747107D+00 -0.110621D+01  0.232643D+01 -0.102869D+01  0.112934D+01
      2  -0.110621D+01  0.110587D+01  0.241939D+01  0.112934D+01  0.191583D+00
      3   0.232643D+01  0.241939D+01  0.429521D+01  0.248052D+01 -0.328334D+01
                 6             7             8             9            10 
      1   0.248052D+01  0.461732D+01  0.312483D+01  0.420061D+01 -0.911675D+01
      2  -0.328334D+01  0.312483D+01 -0.104759D+01  0.147377D+01  0.365720D+00
      3   0.260501D+01  0.420061D+01  0.147377D+01  0.264657D+01 -0.300132D+01
                11            12            13            14            15 
      1   0.365720D+00 -0.300132D+01  0.247701D+01 -0.420278D+01 -0.863380D+00
      2  -0.408606D+01 -0.757470D+00 -0.420278D+01  0.242534D+01  0.166017D+00
      3  -0.757470D+00 -0.451754D+01 -0.863380D+00  0.166017D+00  0.347556D+00
                16            17            18            19            20 
      1  -0.423552D+01 -0.176485D+01 -0.566679D+01  0.112100D+00  0.221874D+01
      2  -0.176485D+01  0.355435D+00 -0.809480D+00  0.221874D+01 -0.109207D+01
      3  -0.566679D+01 -0.809480D+00 -0.700071D+01 -0.179807D+01 -0.189036D+01
                21            22            23            24            25 
      1  -0.179807D+01  0.140702D+01 -0.158367D+01 -0.104992D+01 -0.270256D+01
      2  -0.189036D+01 -0.158367D+01 -0.634591D+00  0.137700D+01 -0.186243D+01
      3  -0.202424D+01 -0.104992D+01  0.137700D+01 -0.763070D+00 -0.324967D+01
                26            27            28            29            30 
      1  -0.186243D+01 -0.324967D+01  0.200819D+01  0.102915D+01  0.115916D+01
      2   0.400185D+00 -0.166281D+01  0.102915D+01  0.331810D+01  0.550216D-01
      3  -0.166281D+01 -0.419859D+01  0.115916D+01  0.550216D-01  0.153471D+01
                31            32            33            34            35 
      1   0.727356D+00  0.253510D+01 -0.157286D+00  0.188522D+01  0.672501D+00
      2   0.253510D+01 -0.116708D+00 -0.287376D+01  0.672501D+00 -0.285582D+01
      3  -0.157286D+00 -0.287376D+01  0.307258D-01  0.191802D+01  0.660188D-01
                36            37            38            39            40 
      1   0.191802D+01  0.610569D+00 -0.144987D+01  0.774418D+00 -0.431253D+00
      2   0.660188D-01 -0.144987D+01  0.172517D+01  0.771981D+00  0.473225D+00
      3  -0.191789D-01  0.774418D+00  0.771981D+00  0.537782D+00  0.689210D+00
                41            42            43            44            45 
      1   0.473225D+00  0.689210D+00 -0.670583D+00  0.140848D+01 -0.514793D-01
      2   0.488747D+01 -0.202122D+01  0.140848D+01 -0.270548D+01  0.259107D+00
      3  -0.202122D+01  0.214308D+00 -0.514793D-01  0.259107D+00 -0.681300D-02
                46            47            48            49            50 
      1  -0.673035D+00 -0.263757D+01  0.640492D+00 -0.354190D+01  0.917979D+00
      2  -0.263757D+01  0.281501D+00 -0.570259D+00  0.917979D+00 -0.124367D+02
      3   0.640492D+00 -0.570259D+00 -0.182912D+00  0.224688D-01  0.240321D+01
                51            52            53            54            55 
      1   0.224688D-01  0.128707D+01 -0.629651D+00  0.151194D+00  0.581224D+01
      2   0.240321D+01 -0.629651D+00  0.181815D+01 -0.289491D+01  0.433365D+00
      3  -0.254390D+01  0.151194D+00 -0.289491D+01  0.209841D+01 -0.239078D+01
                56            57            58            59            60 
      1   0.433365D+00 -0.239078D+01 -0.205094D+01  0.295255D+01  0.784928D+00
      2   0.906507D+00 -0.173551D+00  0.295255D+01 -0.339706D+01 -0.664450D+00
      3  -0.173551D+00  0.126146D+01  0.784928D+00 -0.664450D+00 -0.624000D+00
                61            62            63            64            65 
      1  -0.175141D+01 -0.335840D+00  0.229638D+01  0.217104D+01  0.262271D+00
      2  -0.335840D+00  0.526118D+00  0.319652D+00  0.262271D+00  0.923435D+00
      3   0.229638D+01  0.319652D+00 -0.331709D+01  0.226716D+01  0.886474D+00
                66            67            68            69            70 
      1   0.226716D+01  0.208450D+00  0.113304D+01  0.712396D+00  0.324182D+01
      2   0.886474D+00  0.113304D+01  0.152070D+01  0.126682D+01  0.955724D+00
      3   0.227417D+01  0.712396D+00  0.126682D+01  0.112093D+01  0.287143D+01
                71            72            73            74            75 
      1   0.955724D+00  0.287143D+01  0.536320D+00 -0.619092D+00  0.605579D+00
      2   0.167843D+01  0.183926D+01 -0.619092D+00 -0.347201D+00 -0.122276D+00
      3   0.183926D+01  0.726184D+01  0.605579D+00 -0.122276D+00 -0.279265D+00
                76            77            78            79            80 
      1  -0.182534D+01 -0.428472D+00 -0.598936D+00  0.545502D+00 -0.114034D+00
      2  -0.428472D+00 -0.346340D+01  0.263395D+01 -0.114034D+00  0.181396D+01
      3  -0.598936D+00  0.263395D+01 -0.426513D+01 -0.302088D+00 -0.213787D+01
                81            82            83            84            85 
      1  -0.302088D+00 -0.269931D+01  0.139661D+01  0.142045D+01  0.226979D+01
      2  -0.213787D+01  0.139661D+01 -0.145688D+01 -0.137367D+01 -0.139385D+01
      3   0.400338D+01  0.142045D+01 -0.137367D+01 -0.269726D+01 -0.121465D+01
                86            87            88            89            90 
      1  -0.139385D+01 -0.121465D+01  0.107187D+01 -0.921589D+00 -0.204679D+01
      2   0.308928D+01  0.251690D+01 -0.921589D+00  0.150856D+01  0.149714D+01
      3   0.251690D+01  0.253045D+01 -0.204679D+01  0.149714D+01  0.310559D+01
                91            92            93            94            95 
      1   0.834428D+00  0.147836D+01  0.672939D-02  0.358005D+01 -0.919854D+00
      2   0.147836D+01 -0.311371D+00 -0.340681D+00 -0.919854D+00  0.470759D+01
      3   0.672939D-02 -0.340681D+00  0.286261D+00 -0.134954D+01 -0.518241D+00
                96            97            98            99           100 
      1  -0.134954D+01 -0.468199D+00 -0.462830D+00  0.702517D+00 -0.251448D+01
      2  -0.518241D+00 -0.462830D+00 -0.720824D+00  0.600324D+00 -0.473457D+00
      3   0.151030D+01  0.702517D+00  0.600324D+00 -0.143795D+01 -0.159852D+01
               101           102           103           104           105 
      1  -0.473457D+00 -0.159852D+01 -0.513845D+00 -0.119547D+01  0.163467D+00
      2  -0.241285D+01  0.402089D+00 -0.119547D+01  0.339694D+00 -0.525718D+00
      3   0.402089D+00 -0.150693D+01  0.163467D+00 -0.525718D+00  0.416099D+00
               106           107           108           109           110 
      1  -0.335635D+01 -0.423726D+00 -0.110968D+01  0.224961D+00  0.651139D+00
      2  -0.423726D+00 -0.210854D+01  0.981547D+00  0.651139D+00 -0.112535D+01
      3  -0.110968D+01  0.981547D+00 -0.285998D+01 -0.629348D-01 -0.720026D-01
               111           112           113           114           115 
      1  -0.629348D-01  0.155080D+01 -0.918750D+00 -0.253378D+00  0.691675D+00
      2  -0.720026D-01 -0.918750D+00  0.842134D+01  0.196167D+01 -0.504963D-01
      3   0.260237D-01 -0.253378D+00  0.196167D+01  0.161414D+01 -0.117495D+00
               116           117           118           119           120 
      1  -0.504963D-01 -0.117495D+00  0.194662D+01 -0.154916D+01 -0.348794D+00
      2   0.378745D+01  0.180334D+01 -0.154916D+01  0.257120D+01  0.765316D+00
      3   0.180334D+01  0.139939D+01 -0.348794D+00  0.765316D+00  0.992537D+00
               121           122           123           124           125 
      1  -0.282850D+01  0.150161D+01  0.634093D+00 -0.155854D+00  0.403914D+00
      2   0.150161D+01 -0.553457D+01 -0.243883D+01  0.403914D+00 -0.245005D+01
      3   0.634093D+00 -0.243883D+01 -0.219341D+01  0.403824D+00 -0.133508D+01
               126 
      1   0.403824D+00
      2  -0.133508D+01
      3  -0.167486D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.289690D+01  0.814504D+00  0.469240D+01 -0.183391D+01 -0.125436D+01
      2   0.457992D+01  0.155907D+01 -0.442078D+01  0.112461D+01  0.246188D+01
      3  -0.205923D+01  0.868998D+00  0.141765D+01  0.771372D+01  0.458687D+01
                 6             7             8             9            10 
      1  -0.949722D+01  0.395503D+01 -0.772181D+00  0.433682D+01 -0.335143D+01
      2  -0.769255D+01 -0.134904D+02 -0.491492D+01 -0.104305D+02  0.107500D+02
      3  -0.240610D+01  0.310750D+01 -0.739457D+00  0.195898D+01  0.362938D+01
                11            12            13            14            15 
      1   0.971618D+00 -0.325727D+01 -0.170311D+01 -0.651811D+01 -0.114063D+02
      2   0.606719D+01  0.213543D+02  0.657768D+01 -0.880636D+00 -0.299873D+00
      3  -0.179253D+02 -0.248431D+01 -0.146675D+00  0.985334D+01  0.278611D+01
                16            17            18            19            20 
      1   0.119398D+00  0.545121D+01 -0.915693D+00  0.418278D+01 -0.131530D+00
      2   0.165639D+01 -0.590256D+00  0.102664D+02 -0.559342D+01 -0.420808D+01
      3  -0.357934D+01  0.329403D+01  0.965830D+00 -0.128303D+01 -0.304170D+01
                21            22            23            24            25 
      1  -0.669936D+00 -0.338557D+00 -0.472041D+00  0.138387D+01  0.750792D+00
      2   0.155079D+01 -0.600855D+01 -0.682798D-01 -0.132464D+01 -0.115609D+01
      3  -0.618076D+00  0.365588D+01  0.368363D+01  0.627922D+00  0.121951D+01
                26            27            28            29            30 
      1   0.642235D+01 -0.202933D+01 -0.525059D+01 -0.316242D+01 -0.400444D+01
      2  -0.174049D+01  0.748082D+00  0.296436D+01 -0.262712D+00  0.740319D+01
      3  -0.149123D+01 -0.751671D+00  0.568396D+01 -0.475431D+01  0.400549D+01
                31            32            33            34            35 
      1  -0.123138D+01  0.101799D+02 -0.324543D+01 -0.561842D+01  0.467490D+01
      2   0.181344D+01 -0.162510D+01  0.586343D+00  0.626033D+00  0.222122D+01
      3   0.422167D+01  0.318325D+01  0.184096D+01  0.473432D+01  0.581723D+01
                36            37            38            39            40 
      1   0.118210D+01 -0.115709D+01  0.341067D+01  0.999538D+00  0.326464D+01
      2  -0.949358D+00 -0.128687D+02  0.349869D+01 -0.285071D+00 -0.155583D+01
      3   0.355276D+01  0.665078D+01 -0.669790D+01 -0.801337D+00 -0.881355D+01
                41            42            43            44            45 
      1   0.175349D+01  0.585249D+01 -0.255540D+01  0.681848D+01 -0.265091D+01
      2   0.736546D+00  0.257044D+01 -0.121615D+02  0.349231D+01  0.930413D+01
      3  -0.944894D+01 -0.112978D+01  0.200448D+01 -0.227482D+01  0.164969D+00
                46            47            48            49            50 
      1   0.920773D+00 -0.279112D+00  0.329723D+00  0.985058D+00 -0.238028D+01
      2   0.316313D+01 -0.203458D+01  0.259640D+01  0.308305D+01  0.396333D+00
      3   0.429273D+01 -0.893222D+00  0.769560D+00  0.143067D+02  0.173390D+02
                51            52            53            54            55 
      1  -0.114287D+02  0.291610D+00  0.286717D+00  0.232007D+01  0.426258D+00
      2  -0.458924D+01 -0.111595D+01 -0.526188D+01  0.101283D+01  0.195570D+01
      3  -0.241635D+01 -0.120096D+01 -0.119475D+01  0.481827D+01 -0.831226D+00
                56            57            58            59            60 
      1  -0.422913D+01 -0.146679D+01 -0.402865D+01  0.748684D+01 -0.275595D+01
      2  -0.191685D+01  0.689875D+01 -0.884581D+00  0.670324D+00 -0.176057D+01
      3  -0.916063D+01  0.835668D+00 -0.624021D+01  0.148702D+02  0.200045D+01
                61            62            63            64            65 
      1   0.125328D+01  0.302831D+01  0.261112D+00 -0.994407D+00  0.132775D+01
      2   0.397863D+01 -0.117259D+01 -0.991110D+01 -0.140395D+01 -0.221268D+00
      3  -0.720587D+00  0.275539D+01 -0.138757D+01  0.130766D+01 -0.161725D+01
                66            67            68            69            70 
      1  -0.824275D+00  0.842367D+00  0.201411D+01 -0.631164D+00 -0.238539D+00
      2   0.257522D+00  0.384876D+00 -0.869434D+00  0.482246D+00 -0.458059D+01
      3   0.124799D+01  0.648220D+00 -0.102747D+01 -0.224854D+00  0.142791D+01
                71            72            73            74            75 
      1   0.238144D+01 -0.228787D+01 -0.857284D+00  0.582642D+00 -0.490874D+00
      2  -0.306973D+00  0.546898D+00 -0.317894D+01  0.706122D+00  0.495115D+00
      3  -0.852412D+00  0.746890D+00 -0.128426D+01 -0.784472D+00 -0.316852D+00
                76            77            78            79            80 
      1   0.297513D+00 -0.568990D+01  0.299667D+01 -0.105538D+00  0.495904D+01
      2   0.403957D+01 -0.259005D+01  0.565645D+01 -0.243458D+01  0.216478D+01
      3   0.194457D+01 -0.526640D+01  0.360781D+01 -0.616312D+00  0.198857D+01
                81            82            83            84            85 
      1  -0.319129D+01  0.179955D+01 -0.171624D+01 -0.902012D+00 -0.137138D+01
      2  -0.287376D+01  0.176607D+01 -0.711111D-01  0.298801D+01 -0.278118D+01
      3  -0.260201D+01  0.978074D+00 -0.327814D+01 -0.183205D+01  0.560076D+00
                86            87            88            89            90 
      1   0.381867D+01  0.128417D+01 -0.868689D+00  0.353971D+01  0.374063D+00
      2  -0.119962D+01 -0.181539D+01 -0.867722D+00 -0.584770D+00 -0.899817D+00
      3   0.396234D+01  0.297736D+01 -0.431353D+00  0.190588D+01  0.134977D+01
                91            92            93            94            95 
      1  -0.143596D+01  0.325711D+01 -0.100232D+01  0.397993D+01 -0.895987D+01
      2  -0.181722D+01  0.972542D+00 -0.418951D-01  0.108423D+01 -0.342369D+01
      3  -0.108677D+01  0.376676D+01  0.906874D+00  0.765586D+01 -0.185620D+02
                96            97            98            99           100 
      1   0.161550D+00 -0.770979D+00  0.182471D+01  0.822071D+00  0.607077D+01
      2   0.347021D+01 -0.110231D+01  0.160264D+01 -0.714754D+00 -0.431736D+01
      3   0.148993D-01  0.154055D-01  0.213531D-01 -0.177726D+00 -0.891206D+01
               101           102           103           104           105 
      1   0.180252D+01  0.527348D+01  0.141585D+01  0.149780D+01 -0.494332D+00
      2  -0.930902D+00 -0.245077D+01 -0.182759D+01 -0.222055D+01 -0.650626D+00
      3  -0.292211D+01 -0.422342D+01 -0.126004D+01 -0.218039D+01  0.516421D+00
               106           107           108           109           110 
      1   0.492794D+01  0.985331D+00  0.557002D+01  0.754253D+00  0.591276D+00
      2  -0.572509D+01 -0.143830D+01 -0.133310D+01  0.158211D+00  0.122531D+00
      3  -0.886307D+01 -0.749388D+00 -0.304145D+01 -0.361031D+00  0.103431D+01
               111           112           113           114           115 
      1   0.301750D+00  0.133293D+01 -0.629078D+01 -0.574805D+01  0.447067D+00
      2   0.239237D-01 -0.212313D+00  0.151783D+01  0.801023D+00 -0.746278D+00
      3  -0.407349D+00  0.595758D+01 -0.659262D+01 -0.232463D+01  0.241826D+01
               116           117           118           119           120 
      1  -0.408566D+01 -0.393752D+01  0.178927D+01 -0.323966D+01  0.102103D+01
      2   0.140649D+01  0.889661D+00  0.355768D+01 -0.349735D+01 -0.182294D+01
      3  -0.259552D+01 -0.164987D+01 -0.822649D+01  0.691555D+01  0.171580D+01
               121           122           123           124           125 
      1  -0.132678D+01  0.503128D+01 -0.101810D+01 -0.860406D-01  0.297502D+01
      2  -0.483740D+01  0.709446D+01  0.456618D+01 -0.267815D+01  0.362082D+01
      3   0.959382D+01 -0.128989D+02 -0.615362D+01  0.484237D+00 -0.588487D+01
               126 
      1  -0.692839D-01
      2   0.462778D+01
      3  -0.394718D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.540710D+01 -0.692698D+00 -0.622510D+01 -0.188693D+01  0.525098D+01
      2  -0.932896D+00 -0.435647D+01  0.555553D+01 -0.207024D+01  0.174330D+01
      3   0.634000D+01  0.504917D+01  0.669569D+00  0.395717D+01 -0.699428D+01
      4   0.333526D+01 -0.538594D+01 -0.558997D+01 -0.233224D+01  0.241820D+01
      5  -0.341919D+01 -0.812339D+01 -0.154262D+02 -0.115293D+02  0.113327D+02
      6  -0.284264D+01  0.414985D+01  0.386867D+01  0.567939D+01  0.147556D+01
                 6             7             8             9            10 
      1  -0.799215D+01 -0.209899D+02 -0.925309D+01 -0.893876D+01  0.591725D+02
      2   0.457398D+01  0.879694D+01  0.539457D+00  0.480564D+01 -0.316782D+02
      3   0.341817D+01  0.121930D+02  0.871363D+01  0.413311D+01 -0.274943D+02
      4   0.812671D+01 -0.127879D+02 -0.978990D+00  0.435378D+00  0.604276D+01
      5  -0.313219D+01 -0.151766D+02 -0.432568D+00 -0.745770D+01  0.151704D+02
      6  -0.108920D+02  0.281228D+01 -0.895105D+01  0.146917D+01 -0.135951D+01
                11            12            13            14            15 
      1  -0.314632D+01  0.789023D+01 -0.143288D+02  0.132360D+02  0.559540D+01
      2   0.715650D+01 -0.636445D+01  0.140603D+02  0.498521D+01 -0.584923D+01
      3  -0.401018D+01 -0.152578D+01  0.268500D+00 -0.182212D+02  0.253833D+00
      4   0.278445D+02  0.194012D+01  0.318167D+02  0.591787D+00  0.162468D+01
      5   0.187452D+00  0.331100D+02  0.116277D+01  0.254537D+01  0.251143D+01
      6   0.648638D+01  0.416661D+01  0.540327D+01 -0.900205D+01  0.110922D+02
                16            17            18            19            20 
      1   0.987027D+01  0.807353D+01  0.100236D+02 -0.975005D+00  0.608453D+01
      2  -0.103805D+02 -0.515707D+01 -0.244137D+02  0.848228D+01 -0.143169D+01
      3   0.510203D+00 -0.291646D+01  0.143901D+02 -0.750728D+01 -0.465284D+01
      4   0.591429D+01 -0.166100D+01  0.399087D+01  0.244801D+01  0.164393D+01
      5   0.380112D+02  0.666925D+01  0.268514D+02 -0.363473D+01 -0.107724D+01
      6   0.667214D+01  0.100296D+02 -0.535939D+00 -0.372893D+01 -0.531245D+01
                21            22            23            24            25 
      1   0.645992D+01 -0.233316D+00 -0.427753D+00  0.589017D-01  0.111443D+02
      2   0.221319D+01  0.212158D+01 -0.291464D+01  0.254207D+01 -0.844530D+00
      3  -0.867311D+01 -0.188826D+01  0.334239D+01 -0.260097D+01 -0.102998D+02
      4  -0.343497D+01 -0.602340D+01 -0.652617D+01  0.165734D+01  0.463558D+01
      5  -0.577661D+01  0.262700D+01 -0.917323D+00 -0.693392D+01 -0.320790D+01
      6  -0.624899D+01 -0.169976D+01  0.150881D+01 -0.262092D+01 -0.508650D+01
                26            27            28            29            30 
      1   0.156487D+01  0.687444D+01  0.707365D+01 -0.104536D+02 -0.246376D+00
      2   0.990239D+01  0.613865D+01 -0.708074D+00  0.144794D+02  0.546700D+00
      3  -0.114673D+02 -0.130131D+02 -0.636558D+01 -0.402586D+01 -0.300324D+00
      4   0.133238D+01 -0.542469D+01  0.148447D+01  0.482960D+01  0.549103D+01
      5  -0.348023D+01 -0.942750D+01 -0.214034D+01  0.740642D+00  0.506096D+01
      6  -0.214008D+01 -0.868550D+01  0.499170D+01 -0.733992D+00  0.715093D+01
                31            32            33            34            35 
      1  -0.517713D+01  0.564474D+00  0.870900D+01 -0.309627D+01  0.959610D+01
      2   0.903574D+01 -0.122543D+01 -0.131735D+02  0.412148D+01 -0.183743D+02
      3  -0.385861D+01  0.660955D+00  0.446449D+01 -0.102522D+01  0.877825D+01
      4   0.897100D+01  0.102139D+02 -0.375243D+01  0.431965D+01 -0.448638D+01
      5  -0.661021D+00 -0.221882D+01  0.254148D+01  0.478667D+01  0.109286D+01
      6  -0.177100D+01 -0.166412D+02  0.482562D+01  0.544673D+01  0.995782D+00
                36            37            38            39            40 
      1   0.104056D+01 -0.605668D+01 -0.501642D+01  0.134900D+01 -0.252736D+01
      2  -0.344494D+01  0.117978D+01  0.203925D+01 -0.861159D+01  0.436435D+01
      3   0.240438D+01  0.487690D+01  0.297718D+01  0.726259D+01 -0.183699D+01
      4   0.607441D+01 -0.506486D+01  0.196803D+01  0.196562D+01 -0.102442D+02
      5  -0.425799D+01  0.803692D+01  0.224434D+01 -0.299728D+01  0.438304D+01
      6  -0.238682D+01  0.454906D+00 -0.393397D+00  0.105487D+00 -0.185479D+01
                41            42            43            44            45 
      1   0.164474D+02 -0.301120D+01  0.135295D+02  0.225149D+01 -0.474654D+00
      2  -0.277278D+02 -0.970129D+00 -0.107504D+02  0.287452D+01 -0.426978D+00
      3   0.112803D+02  0.398133D+01 -0.277910D+01 -0.512601D+01  0.901632D+00
      4   0.183342D+02 -0.475285D+01  0.889387D+01 -0.255193D+01  0.206973D+01
      5  -0.821490D+01  0.385215D+01 -0.804304D+00  0.184712D+01  0.928376D+01
      6   0.730756D+01 -0.983657D+01  0.283542D+01  0.737893D+00  0.268891D+01
                46            47            48            49            50 
      1   0.373216D+01 -0.695652D+01  0.100924D+01 -0.563998D+01 -0.294621D+02
      2   0.336166D+01  0.314026D+01  0.416264D+00 -0.375268D+00  0.532573D+02
      3  -0.709383D+01  0.381626D+01 -0.142551D+01  0.601525D+01 -0.237952D+02
      4  -0.841632D+01  0.139263D+02 -0.351061D+01  0.187553D+02 -0.352081D+02
      5   0.372054D+01 -0.351948D+01  0.556829D+01 -0.231039D+01  0.110740D+02
      6  -0.214688D+01  0.178948D+01 -0.177661D+01  0.282312D+01 -0.112008D+02
                51            52            53            54            55 
      1   0.717299D+01  0.790167D+00  0.324317D+01 -0.788507D+01  0.421833D+02
      2  -0.532716D+01  0.142407D+01 -0.444695D+01  0.450966D+01 -0.271822D+02
      3  -0.184583D+01 -0.221423D+01  0.120378D+01  0.337541D+01 -0.150012D+02
      4   0.642388D+01 -0.450952D+01  0.510301D+01 -0.891806D+01  0.336879D+01
      5  -0.932899D+01  0.492612D+01 -0.987787D+01  0.648330D+01 -0.160984D+02
      6   0.163434D+02 -0.286368D+01  0.153429D+02 -0.684373D+01  0.118086D+01
                56            57            58            59            60 
      1   0.296741D+01 -0.857858D+01 -0.689726D+01  0.834646D+01  0.250462D+01
      2  -0.744103D-01  0.107610D+02  0.611484D+01 -0.423291D+01 -0.211157D+01
      3  -0.289300D+01 -0.218244D+01  0.782414D+00 -0.411355D+01 -0.393055D+00
      4   0.933355D+01 -0.441746D+00  0.141810D+02 -0.916645D+01 -0.317867D+01
      5  -0.390861D+00  0.156253D+02  0.349463D+01 -0.388588D+01 -0.321990D+01
      6  -0.988653D+00  0.678431D+00 -0.265329D+01  0.293178D+01  0.676209D+01
                61            62            63            64            65 
      1  -0.112546D+02 -0.167433D+01  0.337904D+01  0.269171D+01 -0.140955D+01
      2   0.109223D+02  0.181121D+00 -0.145652D+02 -0.640017D+01  0.176674D+00
      3   0.332391D+00  0.149321D+01  0.111861D+02  0.370846D+01  0.123287D+01
      4  -0.396454D+01 -0.103764D+01  0.617217D+00  0.376547D+01  0.537971D+01
      5   0.164521D+02  0.166465D+01 -0.199570D+02  0.883206D+01  0.340029D+01
      6  -0.119255D+01  0.420324D+01  0.119352D+01  0.458561D+01  0.400629D+01
                66            67            68            69            70 
      1  -0.197797D+01 -0.106937D+01 -0.452927D+01 -0.334930D+01 -0.398029D+01
      2  -0.548747D+01  0.260129D+00  0.180190D+01  0.101423D+01 -0.411459D+01
      3   0.746544D+01  0.809240D+00  0.272737D+01  0.233508D+01  0.809488D+01
      4   0.399841D+01  0.472576D+01  0.323070D+01  0.312030D+01  0.268489D+01
      5   0.116599D+02  0.228575D+01  0.307073D+01  0.298144D+01  0.100145D+02
      6   0.511711D+01  0.394838D+01  0.507627D+01  0.860517D+01  0.526958D+01
                71            72            73            74            75 
      1  -0.485513D+01 -0.153143D+02  0.380728D+00  0.148863D+01 -0.207330D+01
      2  -0.118998D+01 -0.136742D+02 -0.543560D+00  0.305911D+00  0.348172D+00
      3   0.604511D+01  0.289885D+02  0.162832D+00 -0.179454D+01  0.172512D+01
      4   0.342362D+01  0.515090D+01  0.773581D+00  0.302854D+01 -0.127615D+01
      5   0.376468D+01  0.160201D+02 -0.100402D+01 -0.149157D+01  0.547619D+01
      6   0.847849D+01  0.147914D+02 -0.253592D+01 -0.368186D-01 -0.358220D+00
                76            77            78            79            80 
      1   0.418006D+01 -0.738827D+01  0.112714D+02 -0.358419D+00  0.639051D+01
      2  -0.282653D+01  0.189812D+01  0.119971D+00  0.769446D+00  0.153931D+01
      3  -0.135353D+01  0.549015D+01 -0.113914D+02 -0.411027D+00 -0.792982D+01
      4   0.317671D+01  0.556889D+01 -0.410925D+01 -0.151693D+00 -0.160773D+01
      5  -0.421438D+00 -0.669934D+01  0.104516D+02  0.446045D+01  0.414314D+01
      6  -0.363452D+00 -0.124679D+02  0.132349D+02 -0.832711D+00  0.996825D+01
                81            82            83            84            85 
      1  -0.112628D+02  0.761431D+01 -0.194164D+01 -0.132958D+01 -0.249561D+01
      2  -0.635837D+01 -0.572444D+01  0.196085D+01  0.496283D+01  0.230503D+01
      3   0.176212D+02 -0.188987D+01 -0.192095D-01 -0.363325D+01  0.190573D+00
      4   0.186256D+01 -0.729518D+01  0.823002D+01  0.677068D+01  0.803113D+01
      5  -0.811915D+01 -0.109349D+02  0.801065D+01  0.144297D+02  0.850234D+01
      6  -0.114459D+02  0.522736D+01 -0.420772D+01 -0.414383D+01 -0.547191D+01
                86            87            88            89            90 
      1  -0.400899D+01 -0.323251D+01  0.577906D+00 -0.186596D+01 -0.396275D+01
      2   0.333284D+01 -0.167621D+01  0.373077D+01 -0.175318D+01 -0.707330D+01
      3   0.676157D+00  0.490872D+01 -0.430867D+01  0.361914D+01  0.110361D+02
      4  -0.118563D+02 -0.910418D+01  0.467429D+01 -0.473451D+01 -0.660123D+01
      5  -0.105697D+02 -0.107814D+02  0.110510D+02 -0.701697D+01 -0.132862D+02
      6   0.102992D+02  0.104504D+02 -0.383218D+01  0.837778D+01  0.842086D+01
                91            92            93            94            95 
      1  -0.795255D+00  0.388611D+01 -0.869148D-01  0.150262D+02 -0.467373D+01
      2   0.293940D+01 -0.153523D+01 -0.119172D+01 -0.109907D+02  0.483291D+01
      3  -0.214415D+01 -0.235089D+01  0.127863D+01 -0.403550D+01 -0.159180D+00
      4   0.762389D+01  0.126197D+01 -0.173771D+01  0.732360D+00  0.155673D+02
      5   0.485680D+00 -0.238454D+01 -0.118641D+00 -0.751980D+01 -0.136504D+01
      6  -0.162966D+01 -0.630574D+00  0.241647D+01 -0.136427D+01 -0.495264D+01
                96            97            98            99           100 
      1  -0.335429D+01  0.116249D+01  0.352328D+00 -0.887536D+00  0.814738D+00
      2   0.423663D+01 -0.414861D+00  0.348558D+00 -0.153754D+01 -0.230100D+01
      3  -0.882341D+00 -0.747631D+00 -0.700886D+00  0.242507D+01  0.148626D+01
      4  -0.330594D+01 -0.221339D+01 -0.284270D+01  0.314509D+01 -0.535736D+01
      5   0.757321D+01  0.319929D+01  0.273655D+01 -0.349879D+01  0.251542D+01
      6   0.120164D+01  0.172104D+01  0.276516D+01 -0.317264D+01 -0.495645D+01
               101           102           103           104           105 
      1   0.692009D+01 -0.973924D+00  0.207600D+01 -0.564729D-01  0.140279D+01
      2  -0.979064D+01  0.241765D+00 -0.368972D+01  0.162635D+01 -0.150364D+01
      3   0.287054D+01  0.732159D+00  0.161372D+01 -0.156988D+01  0.100852D+00
      4   0.380346D+01 -0.454667D+01  0.286082D+01 -0.293827D+01  0.148809D+01
      5  -0.415945D+00  0.114750D+01 -0.437806D-01  0.142867D+01 -0.165167D+01
      6   0.275648D+01 -0.760140D+01  0.213491D+01 -0.182828D+01  0.238834D+01
               106           107           108           109           110 
      1  -0.485977D+00  0.546908D+01 -0.487874D+01 -0.529779D+00  0.364112D+01
      2  -0.198427D+01 -0.665900D+01 -0.477574D+00  0.192295D+01 -0.673680D+01
      3   0.247025D+01  0.118992D+01  0.535631D+01 -0.139317D+01  0.309569D+01
      4  -0.795785D+01  0.169698D+01 -0.497513D+01 -0.135105D-01  0.472135D+01
      5   0.268288D+01 -0.126852D+01  0.252794D+01 -0.496671D+00  0.999601D+00
      6  -0.492082D+01  0.441770D+01 -0.100262D+02  0.543670D+00 -0.109359D+01
               111           112           113           114           115 
      1   0.151840D+00  0.251730D+01 -0.262011D+02 -0.670105D+01  0.302222D+00
      2   0.634234D-01 -0.452822D+01  0.454790D+02  0.108015D+02 -0.326546D+00
      3  -0.215263D+00  0.201093D+01 -0.192779D+02 -0.410045D+01  0.243245D-01
      4   0.839866D+00  0.542510D+01 -0.264621D+00 -0.414185D+00  0.169410D+01
      5   0.175507D+01 -0.290686D+00  0.114204D+01  0.758035D+00  0.145954D+01
      6  -0.542654D+00 -0.158478D+01  0.146220D+02  0.911257D+01 -0.529295D+00
               116           117           118           119           120 
      1  -0.120571D+02 -0.672370D+01 -0.376993D+01  0.863360D+01  0.387339D+01
      2   0.184499D+02  0.754220D+01  0.451973D+01 -0.733602D+01 -0.307461D+01
      3  -0.639279D+01 -0.818498D+00 -0.749804D+00 -0.129759D+01 -0.798776D+00
      4   0.952085D+00  0.429383D+00  0.308585D+00 -0.360567D+01 -0.900540D+00
      5   0.103733D+01  0.657750D+00 -0.160130D+01  0.138741D+01 -0.420298D+00
      6   0.130562D+02  0.837950D+01  0.221589D+01 -0.579128D+01 -0.283200D+01
               121           122           123           124           125 
      1   0.144538D+02 -0.184172D+02 -0.878622D+01  0.316770D+01 -0.694708D+01
      2  -0.977651D+01  0.197829D+02  0.674619D+01 -0.570249D+00  0.403373D+01
      3  -0.467729D+01 -0.136573D+01  0.204003D+01 -0.259745D+01  0.291335D+01
      4  -0.479071D+00  0.130385D+02  0.560792D+01 -0.123184D+01  0.739281D+01
      5   0.320932D+00  0.327755D+01  0.437873D+01  0.174221D+01  0.212417D+01
      6  -0.379441D+01  0.124390D+02  0.842698D+01 -0.249585D+01  0.969748D+01
               126 
      1  -0.705188D+01
      2   0.291303D+01
      3   0.413885D+01
      4   0.214357D+01
      5   0.361140D+01
      6   0.572078D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug 16 21:27:52 2021, MaxMem=  5637144576 cpu:            4385.6 elap:             549.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.25150 -18.98288 -18.93128 -14.19338 -10.19640
 Alpha  occ. eigenvalues --  -10.13240 -10.11332  -7.87597  -5.89882  -5.89438
 Alpha  occ. eigenvalues --   -5.88682  -1.21617  -1.13233  -1.04703  -0.93055
 Alpha  occ. eigenvalues --   -0.84787  -0.76516  -0.71732  -0.67185  -0.63365
 Alpha  occ. eigenvalues --   -0.60428  -0.58230  -0.56820  -0.54138  -0.53246
 Alpha  occ. eigenvalues --   -0.50457  -0.47609  -0.44485  -0.42949  -0.41679
 Alpha  occ. eigenvalues --   -0.37547  -0.36123
 Alpha virt. eigenvalues --    0.01790   0.03745   0.04391   0.04682   0.06306
 Alpha virt. eigenvalues --    0.06728   0.07153   0.08029   0.08668   0.09999
 Alpha virt. eigenvalues --    0.10544   0.11626   0.12413   0.13312   0.13422
 Alpha virt. eigenvalues --    0.14269   0.14663   0.15100   0.15456   0.15682
 Alpha virt. eigenvalues --    0.16159   0.17382   0.18383   0.19079   0.19451
 Alpha virt. eigenvalues --    0.20752   0.20981   0.22936   0.23327   0.25432
 Alpha virt. eigenvalues --    0.25646   0.26404   0.26637   0.26842   0.28563
 Alpha virt. eigenvalues --    0.29359   0.29673   0.31340   0.32149   0.32310
 Alpha virt. eigenvalues --    0.33247   0.33926   0.34829   0.35431   0.36426
 Alpha virt. eigenvalues --    0.37891   0.38780   0.40145   0.40784   0.41336
 Alpha virt. eigenvalues --    0.41793   0.43141   0.43525   0.46126   0.46819
 Alpha virt. eigenvalues --    0.47360   0.48398   0.49407   0.50397   0.51058
 Alpha virt. eigenvalues --    0.51954   0.52728   0.53518   0.54134   0.54748
 Alpha virt. eigenvalues --    0.55986   0.56543   0.57763   0.59332   0.60682
 Alpha virt. eigenvalues --    0.61962   0.62769   0.63904   0.64419   0.65203
 Alpha virt. eigenvalues --    0.67030   0.68002   0.70018   0.70666   0.71158
 Alpha virt. eigenvalues --    0.71955   0.74172   0.75344   0.76096   0.77032
 Alpha virt. eigenvalues --    0.78377   0.79804   0.81052   0.83570   0.84714
 Alpha virt. eigenvalues --    0.85910   0.87829   0.88503   0.91313   0.92280
 Alpha virt. eigenvalues --    0.94065   0.94956   0.97028   0.99761   1.00484
 Alpha virt. eigenvalues --    1.02052   1.03478   1.04758   1.05400   1.05645
 Alpha virt. eigenvalues --    1.08636   1.09196   1.10389   1.11275   1.14484
 Alpha virt. eigenvalues --    1.15326   1.15939   1.18102   1.19617   1.20531
 Alpha virt. eigenvalues --    1.22828   1.23869   1.27284   1.29600   1.31552
 Alpha virt. eigenvalues --    1.34888   1.35925   1.39158   1.40121   1.41950
 Alpha virt. eigenvalues --    1.46237   1.47335   1.52481   1.56583   1.56790
 Alpha virt. eigenvalues --    1.57389   1.60461   1.63702   1.65757   1.66908
 Alpha virt. eigenvalues --    1.69789   1.71253   1.75133   1.77669   1.82037
 Alpha virt. eigenvalues --    1.82803   1.84708   1.85093   1.87275   1.89443
 Alpha virt. eigenvalues --    1.90994   1.91827   1.96217   1.98025   1.98868
 Alpha virt. eigenvalues --    2.02720   2.05423   2.07457   2.10701   2.11886
 Alpha virt. eigenvalues --    2.15751   2.16681   2.19593   2.20625   2.22377
 Alpha virt. eigenvalues --    2.24692   2.27381   2.28700   2.30905   2.32609
 Alpha virt. eigenvalues --    2.35739   2.38958   2.45253   2.45848   2.51098
 Alpha virt. eigenvalues --    2.54913   2.60439   2.63692   2.67370   2.70155
 Alpha virt. eigenvalues --    2.73510   2.80238   2.85534   2.87553   2.93004
 Alpha virt. eigenvalues --    3.00610   3.10391   3.12397   3.21410   3.33545
 Alpha virt. eigenvalues --    3.42517   3.44699   3.45880   3.48596   3.51140
 Alpha virt. eigenvalues --    3.53695   3.56267   3.63661   3.77222   3.87690
 Alpha virt. eigenvalues --    4.03811
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.934959   0.222184   0.393746  -0.079863  -0.217329   0.003263
     2  S    0.222184  15.700942  -0.040971  -0.073298  -0.033415  -0.003582
     3  C    0.393746  -0.040971   6.130990   0.022546  -0.783830   0.008822
     4  N   -0.079863  -0.073298   0.022546   6.668805   0.072076  -0.012013
     5  C   -0.217329  -0.033415  -0.783830   0.072076   6.491280   0.230718
     6  O    0.003263  -0.003582   0.008822  -0.012013   0.230718   8.260432
     7  O   -0.030964  -0.000889   0.215009  -0.063213  -0.193317  -0.082152
     8  H   -0.043777   0.030222   0.075272  -0.066297  -0.115523   0.013610
     9  H    0.139039  -0.061683   0.053773  -0.001185  -0.082588   0.013165
    10  H    0.269181  -0.253018   0.159348   0.015497  -0.003479   0.003593
    11  H    0.007006  -0.000923  -0.125584   0.061899  -0.028713   0.013226
    12  H   -0.110263   0.035108  -0.122352   0.390845   0.056117   0.001011
    13  H    0.010939   0.003720   0.035799   0.316886  -0.042875   0.000951
    14  H   -0.033975   0.264445   0.032271  -0.012849  -0.014930   0.021118
               7          8          9         10         11         12
     1  C   -0.030964  -0.043777   0.139039   0.269181   0.007006  -0.110263
     2  S   -0.000889   0.030222  -0.061683  -0.253018  -0.000923   0.035108
     3  C    0.215009   0.075272   0.053773   0.159348  -0.125584  -0.122352
     4  N   -0.063213  -0.066297  -0.001185   0.015497   0.061899   0.390845
     5  C   -0.193317  -0.115523  -0.082588  -0.003479  -0.028713   0.056117
     6  O   -0.082152   0.013610   0.013165   0.003593   0.013226   0.001011
     7  O    8.292772   0.011963   0.007592   0.000087   0.241750  -0.002812
     8  H    0.011963   1.428059  -0.017924  -0.091484   0.000136   0.035970
     9  H    0.007592  -0.017924   1.581779  -0.317792  -0.001145   0.009331
    10  H    0.000087  -0.091484  -0.317792   1.387878   0.000037  -0.027311
    11  H    0.241750   0.000136  -0.001145   0.000037   0.630640  -0.003050
    12  H   -0.002812   0.035970   0.009331  -0.027311  -0.003050   0.825312
    13  H    0.004857  -0.088394  -0.003423   0.007251  -0.002264  -0.142809
    14  H   -0.000669   0.006062  -0.053527   0.027726  -0.000763  -0.005429
              13         14
     1  C    0.010939  -0.033975
     2  S    0.003720   0.264445
     3  C    0.035799   0.032271
     4  N    0.316886  -0.012849
     5  C   -0.042875  -0.014930
     6  O    0.000951   0.021118
     7  O    0.004857  -0.000669
     8  H   -0.088394   0.006062
     9  H   -0.003423  -0.053527
    10  H    0.007251   0.027726
    11  H   -0.002264  -0.000763
    12  H   -0.142809  -0.005429
    13  H    0.860132  -0.000478
    14  H   -0.000478   0.703939
 Mulliken charges:
               1
     1  C    0.535855
     2  S    0.211159
     3  C   -0.054839
     4  N   -0.239835
     5  C    0.665807
     6  O   -0.472162
     7  O   -0.400013
     8  H   -0.177895
     9  H   -0.265413
    10  H   -0.177513
    11  H    0.207748
    12  H    0.060331
    13  H    0.039709
    14  H    0.067061
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.092929
     2  S    0.278219
     3  C   -0.232734
     4  N   -0.139795
     5  C    0.665807
     6  O   -0.472162
     7  O   -0.192265
 Electronic spatial extent (au):  <R**2>=            949.6562
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.3554    Y=              4.1006    Z=              1.5089  Tot=              4.5748
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -57.4673   YY=            -48.9727   ZZ=            -47.0592
   XY=              3.8547   XZ=              0.3365   YZ=              2.9318
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.3009   YY=              2.1937   ZZ=              4.1072
   XY=              3.8547   XZ=              0.3365   YZ=              2.9318
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             12.2803  YYY=             19.7450  ZZZ=              1.9978  XYY=             -5.8517
  XXY=              9.5079  XXZ=              5.1511  XZZ=              1.1870  YZZ=              1.8721
  YYZ=             -1.3983  XYZ=             -1.7068
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -763.7486 YYYY=           -316.2923 ZZZZ=           -185.0661 XXXY=             -0.9829
 XXXZ=             -0.4459 YYYX=              7.3194 YYYZ=             14.4938 ZZZX=             -2.2099
 ZZZY=              1.2486 XXYY=           -181.2483 XXZZ=           -145.3997 YYZZ=            -80.2560
 XXYZ=              1.1243 YYXZ=             -0.6530 ZZXY=              5.8673
 N-N= 3.858531241237D+02 E-N=-2.474649282949D+03  KE= 7.182219441041D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug 16 21:27:52 2021, MaxMem=  5637144576 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-5.47114558D-01 1.62828086D+00 5.51659732D-01
 Polarizability= 7.16603778D+01 2.43581861D+00 7.01116046D+01
                 6.18175180D-01 5.03304063D-01 6.28141698D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.2845    0.2843        1.5015    1.5018
 2     -0.2845   -0.2843        0.2167    0.2163       -1.3083   -1.3089
 3     -1.5015   -1.5018        5.2511    5.2516       -0.2156   -0.2163
 4     -0.2167   -0.2163       -0.0000    0.0000       -1.5019   -1.5018
 5     -3.9429   -3.9427        1.5019    1.5018        0.2834    0.2843
 6      0.2156    0.2163       -0.2834   -0.2843       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.8529   -0.8529        4.5054    4.5054
 2     -0.6490   -0.6490        0.0000    0.0000        4.5054    4.5054
 3     -0.6490   -0.6490       -0.8529   -0.8529       -0.0000    0.0000
 4     -0.8529   -0.8529        0.6490    0.6490       -3.9266   -3.9266
 5     -4.5054   -4.5054       15.7548   15.7548       -0.6490   -0.6490
 6    -11.8282  -11.8282        4.5054    4.5054        0.8529    0.8529
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0187    0.0000       -1.1902   -1.1372       -5.9814   -6.0072
 2      1.1439    1.1372       -0.8524   -0.8653        5.2101    5.2354
 3      5.9732    6.0072      -21.0151  -21.0064        0.9294    0.8653
 4      0.8624    0.8653        0.0032    0.0000        6.0068    6.0072
 5     15.7888   15.7709       -6.0154   -6.0072       -1.1397   -1.1372
 6     -0.8702   -0.8653        1.1512    1.1372        0.0037    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0279    0.0000        9.6914    9.7282       19.1904   19.1796
 2     -9.6819   -9.7282      -20.1840  -20.1560       16.6694   16.6832
 3    -19.1615  -19.1796       12.9417   12.8001       20.1172   20.1560
 4     20.1586   20.1560        0.0241    0.0000      -19.1742  -19.1796
 5    -29.5875  -29.4834       19.1288   19.1796        9.7572    9.7282
 6    -20.1227  -20.1560       -9.7313   -9.7282       -0.0175    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      1.3419    1.3376       13.6688   13.6760      -33.3834  -33.3811
 2     29.3995   29.4473       24.5820   24.5527      -33.3535  -33.3811
 3     29.4280   29.4473       13.7211   13.6760      -49.4370  -49.4506
 4    -10.8012  -10.8767      -28.1129  -28.1096       16.8770   16.9683
 5    -16.1205  -16.0694       28.0901   27.9680       28.1094   28.1096
 6    -44.9954  -44.9363       16.0261   16.0694       10.9081   10.8767
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.7064    0.0022    0.0031    0.0038    0.9987    9.8467
 Low frequencies ---   70.4698   93.1565  203.5368
 Diagonal vibrational polarizability:
       32.1487654      17.1374564      15.1913916
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     70.4663                93.1553               203.5364
 Red. masses --      7.2769                 6.2202                 4.3934
 Frc consts  --      0.0213                 0.0318                 0.1072
 IR Inten    --      1.9776                 4.7155                 1.7073
 RamAct Fr= 1--      1.4668                 0.8225                 0.5918
  Dep-P Fr= 1--      0.7394                 0.7249                 0.0812
  Dep-U Fr= 1--      0.8502                 0.8405                 0.1501
 Alpha2 Fr= 1--      0.0003                 0.0004                 0.0108
 Beta2  Fr= 1--      0.2078                 0.1152                 0.0148
 AlphaG Fr= 1--     -0.0003                -0.0011                 0.0070
 Gamma2 Fr= 1--      0.4913                 0.2572                -0.1363
 Delta2 Fr= 1--      0.2412                 0.1270                -0.0396
 Raman1 Fr= 1--       5.867                  3.290                  2.367
 ROA1   Fr= 1--      54.879                 28.751                -14.354
 CID1   Fr= 1--       9.354                  8.739                 -6.064
 Raman2 Fr= 1--       2.494                  1.383                  0.178
 ROA2   Fr= 1--       9.861                  5.156                 -2.956
 CID2   Fr= 1--       3.954                  3.729                -16.633
 Raman3 Fr= 1--       4.988                  2.765                  0.355
 ROA3   Fr= 1--      54.879                 28.751                -14.354
 CID3   Fr= 1--      11.002                 10.397                -40.388
 RC180  Fr= 1--       0.700                  0.681                 -0.700
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.10  -0.03    -0.02   0.17   0.04     0.06  -0.11   0.13
     2  16     0.04   0.10  -0.10     0.21  -0.16  -0.03     0.20   0.11   0.01
     3   6    -0.00  -0.05   0.07     0.02   0.08   0.09    -0.02   0.01   0.04
     4   7    -0.03  -0.01   0.12     0.10   0.12   0.15    -0.23  -0.10  -0.15
     5   6     0.02  -0.03   0.06    -0.13   0.02  -0.03    -0.05  -0.00   0.03
     6   8     0.26   0.02   0.32    -0.23   0.02  -0.06    -0.12  -0.01  -0.04
     7   8    -0.30  -0.07  -0.28    -0.20  -0.05  -0.13    -0.05  -0.01   0.03
     8   1    -0.05  -0.09   0.10     0.05  -0.02   0.09     0.07   0.18  -0.04
     9   1    -0.01  -0.17  -0.14    -0.12   0.29   0.24     0.15  -0.21  -0.04
    10   1    -0.03  -0.17   0.05    -0.08   0.30  -0.20     0.01  -0.24   0.24
    11   1    -0.37  -0.09  -0.30    -0.08  -0.01  -0.04    -0.08  -0.02  -0.02
    12   1    -0.16   0.10   0.24     0.10   0.22   0.15    -0.25  -0.37  -0.12
    13   1     0.19  -0.02   0.17     0.17   0.10   0.20    -0.39  -0.04  -0.28
    14   1     0.07   0.18  -0.26     0.30  -0.22   0.31     0.28   0.21  -0.12
                      4                      5                      6
                      A                      A                      A
 Frequencies --    275.5753               308.5053               355.3052
 Red. masses --      2.1175                 1.3259                 1.9779
 Frc consts  --      0.0947                 0.0744                 0.1471
 IR Inten    --     22.5871                21.2824                 1.7027
 RamAct Fr= 1--      0.2138                 0.7995                 0.2931
  Dep-P Fr= 1--      0.7127                 0.4193                 0.4540
  Dep-U Fr= 1--      0.8322                 0.5908                 0.6245
 Alpha2 Fr= 1--      0.0001                 0.0055                 0.0018
 Beta2  Fr= 1--      0.0296                 0.0787                 0.0305
 AlphaG Fr= 1--     -0.0005                 0.0017                -0.0013
 Gamma2 Fr= 1--     -0.1279                -0.1193                -0.0869
 Delta2 Fr= 1--     -0.0938                -0.0438                -0.0450
 Raman1 Fr= 1--       0.855                  3.198                  1.173
 ROA1   Fr= 1--     -15.278                -12.850                 -9.780
 CID1   Fr= 1--     -17.868                 -4.018                 -8.341
 Raman2 Fr= 1--       0.356                  0.945                  0.366
 ROA2   Fr= 1--      -2.318                 -2.512                 -1.725
 CID2   Fr= 1--      -6.516                 -2.658                 -4.712
 Raman3 Fr= 1--       0.712                  1.890                  0.732
 ROA3   Fr= 1--     -15.278                -12.850                 -9.780
 CID3   Fr= 1--     -21.470                 -6.800                -13.356
 RC180  Fr= 1--       0.664                  0.182                  0.249
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.12   0.04    -0.04   0.07   0.02     0.02  -0.06  -0.01
     2  16     0.04   0.04  -0.01    -0.01  -0.01   0.02    -0.03  -0.01   0.00
     3   6    -0.02  -0.07   0.04    -0.02  -0.02   0.01     0.02   0.02   0.07
     4   7    -0.01  -0.10  -0.02     0.02  -0.05  -0.05     0.18  -0.06  -0.04
     5   6     0.01  -0.05   0.00    -0.00  -0.03   0.01    -0.00   0.04   0.06
     6   8     0.13  -0.07  -0.06     0.04  -0.05  -0.03    -0.03   0.02  -0.01
     7   8    -0.05   0.09   0.01    -0.03   0.05   0.04    -0.11   0.08  -0.02
     8   1     0.00  -0.04   0.02    -0.01  -0.01  -0.00    -0.06   0.07   0.09
     9   1    -0.29   0.21   0.20    -0.09   0.12   0.11     0.10  -0.10  -0.09
    10   1    -0.02   0.30  -0.13    -0.04   0.15  -0.08    -0.04  -0.15   0.07
    11   1    -0.14   0.08   0.09    -0.17   0.03   0.02    -0.02   0.12   0.20
    12   1     0.08  -0.22  -0.11    -0.14   0.07   0.11     0.53  -0.35  -0.39
    13   1    -0.16  -0.08  -0.09     0.34  -0.00  -0.05    -0.38  -0.02  -0.22
    14   1    -0.34  -0.38   0.48     0.57   0.50  -0.38     0.08   0.12  -0.18
                      7                      8                      9
                      A                      A                      A
 Frequencies --    373.1385               497.8906               535.9470
 Red. masses --      1.4188                 3.9946                 5.8759
 Frc consts  --      0.1164                 0.5834                 0.9944
 IR Inten    --     11.6605                 6.3859                 2.0086
 RamAct Fr= 1--      0.5509                 2.0656                 3.2669
  Dep-P Fr= 1--      0.3312                 0.5654                 0.2719
  Dep-U Fr= 1--      0.4976                 0.7224                 0.4276
 Alpha2 Fr= 1--      0.0051                 0.0072                 0.0364
 Beta2  Fr= 1--      0.0457                 0.2487                 0.2328
 AlphaG Fr= 1--      0.0090                 0.0135                -0.0208
 Gamma2 Fr= 1--     -0.5204                -0.7219                 0.4174
 Delta2 Fr= 1--     -0.0922                -0.1192                 0.1356
 Raman1 Fr= 1--       2.203                  8.263                 13.068
 ROA1   Fr= 1--     -52.905                -73.120                 44.406
 CID1   Fr= 1--     -24.010                 -8.850                  3.398
 Raman2 Fr= 1--       0.548                  2.984                  2.794
 ROA2   Fr= 1--     -11.751                -16.373                  8.932
 CID2   Fr= 1--     -21.433                 -5.486                  3.197
 Raman3 Fr= 1--       1.097                  5.969                  5.588
 ROA3   Fr= 1--     -52.905                -73.120                 44.406
 CID3   Fr= 1--     -48.248                -12.251                  7.947
 RC180  Fr= 1--      -0.005                  0.445                 -0.145
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.06  -0.01     0.08   0.06  -0.02     0.07   0.06  -0.02
     2  16     0.01   0.00  -0.01    -0.08  -0.03  -0.07    -0.03  -0.02  -0.02
     3   6     0.00   0.01   0.00     0.19   0.04   0.24     0.01   0.25   0.09
     4   7     0.06  -0.03  -0.08    -0.09  -0.14   0.01    -0.06   0.25  -0.06
     5   6    -0.02   0.00   0.02     0.18   0.09   0.15     0.03  -0.10   0.20
     6   8    -0.04  -0.00  -0.00    -0.10   0.06  -0.07     0.18  -0.23  -0.19
     7   8    -0.05   0.08   0.05     0.03  -0.03  -0.09    -0.13  -0.14   0.08
     8   1    -0.01   0.04   0.00     0.02   0.18   0.28    -0.12   0.44   0.10
     9   1     0.15  -0.14  -0.13    -0.17   0.13   0.10     0.32  -0.07  -0.24
    10   1    -0.00  -0.19   0.12     0.08   0.21  -0.22    -0.10  -0.23   0.18
    11   1    -0.26   0.05   0.00    -0.02  -0.05  -0.19     0.03  -0.12   0.07
    12   1    -0.19   0.21   0.17    -0.40  -0.33   0.33    -0.05   0.13  -0.06
    13   1     0.68   0.06  -0.09     0.17   0.00  -0.16    -0.17   0.26  -0.09
    14   1    -0.30  -0.27   0.19    -0.12  -0.04  -0.11    -0.07  -0.06   0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    569.0333               664.9503               761.5959
 Red. masses --      3.6221                 4.0267                 5.8503
 Frc consts  --      0.6910                 1.0490                 1.9993
 IR Inten    --      3.7325                 0.6373                 6.8993
 RamAct Fr= 1--      2.5899                13.9335                 5.5233
  Dep-P Fr= 1--      0.3759                 0.1720                 0.0558
  Dep-U Fr= 1--      0.5464                 0.2935                 0.1057
 Alpha2 Fr= 1--      0.0209                 0.2036                 0.1076
 Beta2  Fr= 1--      0.2359                 0.6817                 0.0973
 AlphaG Fr= 1--      0.0177                -0.1480                 0.0293
 Gamma2 Fr= 1--      0.3096                 1.2118                 0.3230
 Delta2 Fr= 1--     -0.3178                 0.1920                 0.2270
 Raman1 Fr= 1--      10.360                 55.734                 22.093
 ROA1   Fr= 1--      19.553                122.472                 38.276
 CID1   Fr= 1--       1.887                  2.197                  1.733
 Raman2 Fr= 1--       2.831                  8.180                  1.168
 ROA2   Fr= 1--       9.973                 27.546                  5.937
 CID2   Fr= 1--       3.523                  3.368                  5.084
 Raman3 Fr= 1--       5.661                 16.360                  2.336
 ROA3   Fr= 1--      19.553                122.472                 38.276
 CID3   Fr= 1--       3.454                  7.486                 16.387
 RC180  Fr= 1--       0.093                 -0.413                 -0.789
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24   0.07  -0.16     0.09   0.09   0.35    -0.17  -0.04   0.10
     2  16    -0.01  -0.01   0.01    -0.09  -0.04  -0.15    -0.00   0.01  -0.01
     3   6     0.16  -0.06  -0.11     0.09   0.02   0.02    -0.03  -0.02  -0.06
     4   7    -0.08   0.05   0.03     0.02   0.02  -0.01    -0.02   0.14  -0.04
     5   6    -0.00  -0.11  -0.01    -0.09  -0.05  -0.13     0.35  -0.16   0.11
     6   8    -0.08  -0.10   0.10     0.02  -0.01   0.06    -0.18  -0.18   0.09
     7   8    -0.10   0.13   0.08     0.03   0.03   0.03     0.10   0.16  -0.20
     8   1     0.20  -0.11  -0.11     0.49  -0.04  -0.15    -0.21   0.21  -0.03
     9   1     0.12   0.16  -0.01     0.21  -0.11   0.03    -0.14  -0.10   0.01
    10   1     0.32   0.21  -0.28     0.10  -0.07   0.56    -0.09  -0.07   0.23
    11   1    -0.29   0.13   0.23    -0.06   0.02   0.00    -0.23   0.17   0.26
    12   1    -0.13  -0.06   0.08    -0.02  -0.09   0.04     0.10   0.26  -0.16
    13   1    -0.40  -0.11   0.21    -0.11   0.01  -0.01    -0.04   0.08   0.06
    14   1    -0.12  -0.00  -0.20     0.24   0.05   0.22     0.24   0.04   0.34
                     13                     14                     15
                      A                      A                      A
 Frequencies --    785.0366               836.5683               854.0571
 Red. masses --      1.4107                 2.6045                 1.3488
 Frc consts  --      0.5122                 1.0739                 0.5797
 IR Inten    --      0.6145                35.0444               107.8109
 RamAct Fr= 1--      6.7323                 3.1794                 0.9355
  Dep-P Fr= 1--      0.1000                 0.3420                 0.3595
  Dep-U Fr= 1--      0.1818                 0.5097                 0.5289
 Alpha2 Fr= 1--      0.1179                 0.0286                 0.0080
 Beta2  Fr= 1--      0.2040                 0.2701                 0.0825
 AlphaG Fr= 1--      0.1135                -0.0717                 0.0499
 Gamma2 Fr= 1--     -0.3277                -1.5837                -0.5012
 Delta2 Fr= 1--     -0.1137                -0.4162                -0.3163
 Raman1 Fr= 1--      26.929                 12.718                  3.742
 ROA1   Fr= 1--     -35.099               -165.357                -58.232
 CID1   Fr= 1--      -1.303                -13.002                -15.563
 Raman2 Fr= 1--       2.448                  3.241                  0.989
 ROA2   Fr= 1--      -6.956                -34.680                 -9.498
 CID2   Fr= 1--      -2.841                -10.700                 -9.599
 Raman3 Fr= 1--       4.897                  6.482                  1.979
 ROA3   Fr= 1--     -35.099               -165.357                -58.232
 CID3   Fr= 1--      -7.168                -25.509                -29.427
 RC180  Fr= 1--      -0.636                  0.019                  0.058
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.12   0.12     0.06  -0.01   0.08     0.04   0.03  -0.01
     2  16     0.00   0.00  -0.02    -0.02   0.01  -0.03    -0.00  -0.00  -0.00
     3   6     0.01  -0.00  -0.01    -0.03  -0.12  -0.18    -0.03   0.06   0.02
     4   7     0.01   0.07  -0.04    -0.01  -0.03  -0.01    -0.08  -0.06   0.05
     5   6    -0.00   0.00   0.01     0.08   0.11   0.18    -0.02  -0.03  -0.05
     6   8     0.00  -0.00  -0.00     0.00   0.07  -0.07     0.01  -0.02   0.03
     7   8    -0.01  -0.00   0.01    -0.11  -0.06   0.02     0.00   0.01  -0.05
     8   1     0.07   0.08  -0.06    -0.13   0.03  -0.15    -0.02   0.07   0.01
     9   1    -0.19   0.14   0.53     0.03   0.01   0.11     0.09   0.03  -0.02
    10   1    -0.05   0.19  -0.36     0.34   0.17   0.12    -0.00  -0.00  -0.01
    11   1     0.05   0.01   0.05     0.39   0.05   0.30     0.48   0.17   0.64
    12   1     0.06   0.13  -0.08     0.00   0.28  -0.03     0.19   0.04  -0.20
    13   1     0.05   0.06  -0.01     0.05  -0.24   0.32     0.39   0.14  -0.19
    14   1    -0.38  -0.08  -0.51     0.24   0.05   0.33    -0.06  -0.01  -0.09
                     16                     17                     18
                      A                      A                      A
 Frequencies --    898.3840               971.3966              1049.6172
 Red. masses --      1.4575                 1.5020                 1.8482
 Frc consts  --      0.6931                 0.8350                 1.1997
 IR Inten    --     78.0786                33.5542                30.8994
 RamAct Fr= 1--      1.5141                 2.4040                 0.8457
  Dep-P Fr= 1--      0.7500                 0.7490                 0.4414
  Dep-U Fr= 1--      0.8571                 0.8565                 0.6125
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0054
 Beta2  Fr= 1--      0.2163                 0.3432                 0.0863
 AlphaG Fr= 1--     -0.0000                -0.0002                -0.0137
 Gamma2 Fr= 1--     -1.0958                 2.2998                -0.7341
 Delta2 Fr= 1--     -0.2816                 0.8838                 0.0976
 Raman1 Fr= 1--       6.057                  9.616                  3.383
 ROA1   Fr= 1--    -114.211                249.066                -67.346
 CID1   Fr= 1--     -18.857                 25.901                -19.909
 Raman2 Fr= 1--       2.596                  4.118                  1.036
 ROA2   Fr= 1--     -24.047                 48.125                -18.398
 CID2   Fr= 1--      -9.264                 11.687                -17.760
 Raman3 Fr= 1--       5.191                  8.236                  2.072
 ROA3   Fr= 1--    -114.211                249.066                -67.346
 CID3   Fr= 1--     -22.000                 30.242                -32.505
 RC180  Fr= 1--       0.714                  0.713                  0.225
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.03  -0.03    -0.02  -0.12  -0.04    -0.14   0.06   0.01
     2  16     0.00   0.00   0.01    -0.02   0.01   0.00     0.02  -0.01   0.02
     3   6     0.08  -0.02   0.06     0.10  -0.02   0.04     0.16   0.01  -0.09
     4   7     0.06   0.06  -0.10    -0.05   0.07   0.00    -0.05  -0.03   0.04
     5   6    -0.03  -0.00  -0.03    -0.02   0.00  -0.04     0.05   0.02   0.03
     6   8     0.01   0.01   0.02     0.01   0.01   0.00    -0.00   0.03  -0.02
     7   8    -0.02   0.00  -0.01    -0.03  -0.02   0.04    -0.05  -0.02   0.04
     8   1     0.10  -0.06   0.05     0.15  -0.06   0.02     0.55   0.04  -0.28
     9   1    -0.16  -0.06  -0.07    -0.37  -0.07   0.07    -0.21  -0.17  -0.33
    10   1    -0.10  -0.06  -0.00     0.20   0.13  -0.16    -0.29  -0.17   0.16
    11   1     0.46   0.14   0.47    -0.06  -0.02  -0.00    -0.03  -0.01   0.01
    12   1    -0.46  -0.08   0.39     0.21  -0.01  -0.23     0.16   0.05  -0.16
    13   1    -0.20  -0.11   0.14     0.21   0.28  -0.29     0.12  -0.02   0.04
    14   1     0.03  -0.00   0.08     0.37   0.09   0.50    -0.20  -0.04  -0.32
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1107.3356              1164.9029              1216.3142
 Red. masses --      1.8300                 1.4600                 2.4714
 Frc consts  --      1.3221                 1.1673                 2.1542
 IR Inten    --     13.5247                 7.8250                15.5110
 RamAct Fr= 1--      1.4821                 2.0370                 4.9637
  Dep-P Fr= 1--      0.3641                 0.5147                 0.4195
  Dep-U Fr= 1--      0.5339                 0.6796                 0.5911
 Alpha2 Fr= 1--      0.0124                 0.0094                 0.0342
 Beta2  Fr= 1--      0.1319                 0.2307                 0.4890
 AlphaG Fr= 1--      0.0140                -0.0261                 0.0360
 Gamma2 Fr= 1--      0.3388                 1.4591                -2.0350
 Delta2 Fr= 1--     -0.2971                 0.3013                -0.6519
 Raman1 Fr= 1--       5.928                  8.148                 19.855
 ROA1   Fr= 1--      23.014                149.713               -216.216
 CID1   Fr= 1--       3.882                 18.374                -10.890
 Raman2 Fr= 1--       1.583                  2.769                  5.868
 ROA2   Fr= 1--      10.508                 32.608                -43.624
 CID2   Fr= 1--       6.640                 11.778                 -7.434
 Raman3 Fr= 1--       3.165                  5.537                 11.736
 ROA3   Fr= 1--      23.014                149.713               -216.216
 CID3   Fr= 1--       7.271                 27.038                -18.423
 RC180  Fr= 1--       0.068                  0.359                  0.182
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.09  -0.02     0.05   0.03  -0.01    -0.02  -0.02  -0.00
     2  16    -0.01   0.02  -0.00     0.00  -0.01   0.01     0.00  -0.00   0.00
     3   6     0.04   0.18  -0.06    -0.01  -0.07   0.11     0.02   0.02  -0.08
     4   7     0.02  -0.11   0.05    -0.02   0.00  -0.06     0.01   0.01   0.02
     5   6    -0.05  -0.02   0.00    -0.09   0.00   0.02    -0.18   0.03   0.22
     6   8     0.01  -0.04   0.01     0.01  -0.02   0.01     0.00  -0.10   0.01
     7   8     0.02   0.03  -0.01     0.04   0.03  -0.03     0.06   0.10  -0.09
     8   1     0.15   0.52  -0.19     0.04   0.42  -0.03     0.20  -0.42  -0.05
     9   1     0.05   0.08   0.24    -0.40  -0.16  -0.27    -0.04  -0.03  -0.02
    10   1    -0.23  -0.05  -0.30     0.16   0.05   0.08     0.19   0.08   0.08
    11   1     0.02   0.01  -0.07     0.09   0.01  -0.15     0.49   0.08  -0.44
    12   1    -0.03   0.08   0.09     0.17   0.45  -0.25    -0.05  -0.26   0.09
    13   1    -0.08  -0.31   0.33    -0.00  -0.23   0.31     0.11   0.18  -0.23
    14   1     0.20   0.04   0.33    -0.03   0.00  -0.09    -0.03  -0.01  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1239.5727              1281.8524              1327.7968
 Red. masses --      1.3059                 1.5389                 1.2748
 Frc consts  --      1.1822                 1.4898                 1.3242
 IR Inten    --      2.1128                 5.0482                28.5637
 RamAct Fr= 1--      4.5665                 2.8235                 4.3487
  Dep-P Fr= 1--      0.7499                 0.7312                 0.3121
  Dep-U Fr= 1--      0.8571                 0.8447                 0.4757
 Alpha2 Fr= 1--      0.0000                 0.0009                 0.0430
 Beta2  Fr= 1--      0.6523                 0.3975                 0.3448
 AlphaG Fr= 1--     -0.0001                -0.0068                 0.0104
 Gamma2 Fr= 1--     -1.5381                 1.9428                -1.0150
 Delta2 Fr= 1--      1.0320                -0.4050                -0.3432
 Raman1 Fr= 1--      18.266                 11.294                 17.395
 ROA1   Fr= 1--    -114.630                173.552               -108.422
 CID1   Fr= 1--      -6.276                 15.367                 -6.233
 Raman2 Fr= 1--       7.828                  4.770                  4.138
 ROA2   Fr= 1--     -45.169                 49.868                -21.615
 CID2   Fr= 1--      -5.770                 10.454                 -5.224
 Raman3 Fr= 1--      15.656                  9.540                  8.275
 ROA3   Fr= 1--    -114.630                173.552               -108.422
 CID3   Fr= 1--      -7.322                 18.191                -13.102
 RC180  Fr= 1--       0.714                  0.689                 -0.049
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.02   0.02    -0.11   0.00  -0.03    -0.07  -0.04  -0.08
     2  16     0.01  -0.01   0.00     0.00   0.00  -0.01     0.00  -0.00  -0.00
     3   6     0.07   0.07  -0.07     0.14  -0.08   0.04    -0.08   0.02   0.07
     4   7     0.01  -0.02   0.03    -0.05   0.01  -0.03     0.01  -0.00  -0.00
     5   6    -0.01  -0.01  -0.05    -0.05   0.00  -0.00     0.02   0.00   0.01
     6   8     0.01  -0.01   0.01     0.00  -0.00   0.01     0.00   0.01  -0.01
     7   8    -0.01   0.00   0.02     0.01   0.01   0.00     0.01  -0.02  -0.01
     8   1    -0.52   0.28   0.16    -0.27   0.01   0.22     0.56   0.07  -0.25
     9   1    -0.22  -0.10  -0.08     0.69   0.26   0.30     0.25   0.15   0.18
    10   1     0.54   0.24   0.33    -0.03  -0.06   0.14     0.55   0.19   0.28
    11   1    -0.02  -0.00   0.00     0.09   0.01  -0.12    -0.17  -0.02   0.17
    12   1    -0.06  -0.14   0.10     0.15   0.21  -0.22    -0.03   0.04   0.04
    13   1    -0.01   0.01  -0.02     0.07  -0.10   0.14    -0.06  -0.01   0.00
    14   1    -0.11  -0.02  -0.19     0.00   0.00   0.00    -0.05  -0.01  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1395.6630              1415.3336              1456.0159
 Red. masses --      1.3078                 1.6732                 1.0892
 Frc consts  --      1.5009                 1.9748                 1.3605
 IR Inten    --      9.7749               393.7293                18.6735
 RamAct Fr= 1--      4.3652                 3.1183                 5.3760
  Dep-P Fr= 1--      0.7480                 0.1517                 0.6974
  Dep-U Fr= 1--      0.8558                 0.2634                 0.8217
 Alpha2 Fr= 1--      0.0002                 0.0480                 0.0049
 Beta2  Fr= 1--      0.6226                 0.1369                 0.7363
 AlphaG Fr= 1--     -0.0016                -0.0040                -0.0017
 Gamma2 Fr= 1--      2.1574                 0.3518                -0.2672
 Delta2 Fr= 1--     -0.6502                 0.3358                -0.2292
 Raman1 Fr= 1--      17.461                 12.473                 21.504
 ROA1   Fr= 1--     186.302                 44.516                -32.986
 CID1   Fr= 1--      10.670                  3.569                 -1.534
 Raman2 Fr= 1--       7.472                  1.643                  8.835
 ROA2   Fr= 1--      56.980                  5.756                 -4.579
 CID2   Fr= 1--       7.626                  3.504                 -0.518
 Raman3 Fr= 1--      14.943                  3.286                 17.670
 ROA3   Fr= 1--     186.302                 44.516                -32.986
 CID3   Fr= 1--      12.468                 13.549                 -1.867
 RC180  Fr= 1--       0.712                 -0.473                  0.643
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.01    -0.00  -0.01  -0.02     0.05   0.02  -0.06
     2  16    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     3   6    -0.02  -0.14  -0.01    -0.05   0.04   0.04     0.00  -0.01  -0.02
     4   7     0.03   0.04   0.05     0.00  -0.02  -0.01     0.00   0.00   0.01
     5   6    -0.01   0.00  -0.01     0.13  -0.00  -0.10    -0.01  -0.01   0.01
     6   8    -0.00  -0.00   0.01    -0.02  -0.04   0.03     0.00   0.01  -0.00
     7   8    -0.01   0.01   0.01    -0.09   0.04   0.07     0.00  -0.00  -0.00
     8   1     0.02   0.75  -0.25     0.11  -0.12   0.01    -0.04   0.05  -0.02
     9   1     0.18   0.02  -0.02    -0.04   0.04   0.06    -0.41   0.32   0.47
    10   1    -0.09  -0.02  -0.07     0.11   0.00   0.09    -0.11  -0.49   0.49
    11   1     0.18   0.02  -0.14     0.69   0.07  -0.63    -0.02  -0.00   0.02
    12   1    -0.09  -0.26   0.18     0.02   0.13  -0.03    -0.01  -0.03   0.02
    13   1     0.03   0.25  -0.28    -0.01  -0.04   0.01     0.01   0.03  -0.03
    14   1     0.01   0.00   0.02    -0.01  -0.00  -0.02     0.00   0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1651.5691              1833.7569              2672.3617
 Red. masses --      1.0930                 9.6526                 1.0383
 Frc consts  --      1.7566                19.1239                 4.3687
 IR Inten    --     34.5368               275.0958                 0.4201
 RamAct Fr= 1--      3.8392                11.0624                92.9333
  Dep-P Fr= 1--      0.7445                 0.2560                 0.1515
  Dep-U Fr= 1--      0.8536                 0.4076                 0.2631
 Alpha2 Fr= 1--      0.0004                 0.1289                 1.4313
 Beta2  Fr= 1--      0.5462                 0.7515                 4.0752
 AlphaG Fr= 1--     -0.0041                 0.1694                 0.3105
 Gamma2 Fr= 1--      0.6530                 1.7213                 4.2060
 Delta2 Fr= 1--     -0.0562                 0.3439                 2.3451
 Raman1 Fr= 1--      15.357                 44.249                371.733
 ROA1   Fr= 1--      60.887                176.252                478.820
 CID1   Fr= 1--       3.965                  3.983                  1.288
 Raman2 Fr= 1--       6.554                  9.019                 48.903
 ROA2   Fr= 1--      16.122                 38.561                 82.184
 CID2   Fr= 1--       2.460                  4.276                  1.681
 Raman3 Fr= 1--      13.108                 18.037                 97.805
 ROA3   Fr= 1--      60.887                176.252                478.820
 CID3   Fr= 1--       4.645                  9.772                  4.896
 RC180  Fr= 1--       0.707                 -0.185                 -0.474
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.01   0.01   0.00    -0.00   0.00   0.00
     2  16     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.02  -0.03  -0.01
     3   6     0.03  -0.00  -0.01     0.01  -0.04  -0.00     0.00   0.00   0.00
     4   7     0.02  -0.07   0.03     0.00  -0.01   0.00    -0.00   0.00  -0.00
     5   6    -0.01  -0.00   0.01     0.03   0.70  -0.17     0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00    -0.02  -0.43   0.10     0.00  -0.00   0.00
     7   8     0.00   0.00  -0.00     0.02  -0.07   0.00    -0.00  -0.00   0.00
     8   1    -0.03  -0.03   0.02    -0.01   0.02  -0.00     0.00  -0.00  -0.00
     9   1     0.00  -0.00  -0.00    -0.05   0.04   0.02    -0.00  -0.00   0.00
    10   1    -0.02  -0.01  -0.01    -0.07  -0.07   0.03     0.01  -0.01  -0.01
    11   1    -0.01  -0.00   0.03    -0.39   0.02   0.34    -0.00  -0.00   0.00
    12   1    -0.13   0.70   0.13     0.00   0.03  -0.01     0.00  -0.00   0.00
    13   1    -0.41   0.24  -0.49    -0.03  -0.02   0.01     0.00  -0.00   0.00
    14   1    -0.00  -0.00   0.00    -0.01  -0.01  -0.03    -0.53   0.80   0.28
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3029.0107              3076.3473              3138.2037
 Red. masses --      1.0823                 1.0626                 1.1031
 Frc consts  --      5.8507                 5.9248                 6.4009
 IR Inten    --     10.0562                13.7054                 1.1267
 RamAct Fr= 1--    104.2613               124.8846                52.2597
  Dep-P Fr= 1--      0.2595                 0.0685                 0.5686
  Dep-U Fr= 1--      0.4121                 0.1283                 0.7250
 Alpha2 Fr= 1--      1.2031                 2.3598                 0.1790
 Beta2  Fr= 1--      7.1603                 2.6705                 6.3147
 AlphaG Fr= 1--      0.2029                -0.3759                -0.3763
 Gamma2 Fr= 1--     -0.2134                 3.9039                -7.0846
 Delta2 Fr= 1--      0.4377                -0.1216                -1.0248
 Raman1 Fr= 1--     417.045                499.538                209.039
 ROA1   Fr= 1--      -6.475                370.881               -712.911
 CID1   Fr= 1--      -0.016                  0.742                 -3.410
 Raman2 Fr= 1--      85.924                 32.046                 75.777
 ROA2   Fr= 1--      -8.622                 94.666               -161.832
 CID2   Fr= 1--      -0.100                  2.954                 -2.136
 Raman3 Fr= 1--     171.847                 64.093                151.554
 ROA3   Fr= 1--      -6.475                370.881               -712.911
 CID3   Fr= 1--      -0.038                  5.787                 -4.704
 RC180  Fr= 1--      -0.176                 -0.743                  0.450
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.04  -0.02  -0.06     0.02  -0.09   0.02
     2  16     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6    -0.03  -0.02  -0.07    -0.00  -0.00  -0.01     0.00  -0.00   0.00
     4   7     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     5   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     7   8    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     8   1     0.41   0.22   0.87     0.05   0.03   0.10    -0.00  -0.00  -0.01
     9   1    -0.01   0.05  -0.03     0.03  -0.40   0.24    -0.04   0.74  -0.48
    10   1     0.05  -0.07  -0.05    -0.47   0.60   0.43    -0.25   0.31   0.23
    11   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.01  -0.00
    12   1    -0.01  -0.00  -0.01     0.00  -0.00   0.00     0.00   0.00  -0.00
    13   1     0.00  -0.01  -0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
    14   1     0.00  -0.00  -0.00    -0.00   0.01   0.01    -0.00   0.01   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3440.0024              3467.0433              3575.8782
 Red. masses --      1.0631                 1.0553                 1.0886
 Frc consts  --      7.4122                 7.4739                 8.2015
 IR Inten    --    223.0207                29.2497                15.1602
 RamAct Fr= 1--     86.7654                53.3236                64.6151
  Dep-P Fr= 1--      0.0490                 0.0773                 0.3892
  Dep-U Fr= 1--      0.0935                 0.1435                 0.5603
 Alpha2 Fr= 1--      1.7179                 0.9867                 0.4972
 Beta2  Fr= 1--      1.3515                 1.2749                 6.0344
 AlphaG Fr= 1--      0.1719                -0.4768                 0.3646
 Gamma2 Fr= 1--     -1.4534                 9.4239                -4.0151
 Delta2 Fr= 1--     -0.1661                 3.3642                -4.0506
 Raman1 Fr= 1--     347.062                213.294                258.461
 ROA1   Fr= 1--    -144.839               1012.347               -515.073
 CID1   Fr= 1--      -0.417                  4.746                 -1.993
 Raman2 Fr= 1--      16.218                 15.299                 72.412
 ROA2   Fr= 1--     -33.552                199.259                -63.958
 CID2   Fr= 1--      -2.069                 13.024                 -0.883
 Raman3 Fr= 1--      32.435                 30.598                144.825
 ROA3   Fr= 1--    -144.839               1012.347               -515.073
 CID3   Fr= 1--      -4.466                 33.086                 -3.557
 RC180  Fr= 1--      -0.813                 -0.713                  0.121
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     4   7     0.01  -0.01   0.01    -0.04   0.02  -0.03    -0.01  -0.06  -0.05
     5   6    -0.00  -0.01   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     7   8     0.01  -0.06   0.01     0.00  -0.02   0.00    -0.00   0.00  -0.00
     8   1     0.00  -0.00   0.00     0.00  -0.00   0.01     0.00   0.00   0.01
     9   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    10   1     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    11   1    -0.13   0.93  -0.13    -0.04   0.30  -0.04     0.00  -0.02   0.00
    12   1    -0.19  -0.01  -0.20     0.60   0.03   0.63     0.28  -0.00   0.26
    13   1    -0.01   0.11   0.08     0.02  -0.31  -0.20    -0.10   0.77   0.50
    14   1    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   584.363651138.252301369.74446
           X            0.99958   0.02619  -0.01219
           Y           -0.02594   0.99946   0.02040
           Z            0.01272  -0.02008   0.99972
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.14822     0.07609     0.06323
 Rotational constants (GHZ):           3.08839     1.58554     1.31758
 Zero-point vibrational energy     284670.1 (Joules/Mol)
                                   68.03778 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    101.39   134.03   292.84   396.49   443.87
          (Kelvin)            511.21   536.86   716.35   771.11   818.71
                              956.72  1095.77  1129.49  1203.64  1228.80
                             1292.57  1397.62  1510.17  1593.21  1676.04
                             1750.00  1783.47  1844.30  1910.40  2008.05
                             2036.35  2094.88  2376.24  2638.37  3844.93
                             4358.07  4426.18  4515.18  4949.40  4988.30
                             5144.89
 
 Zero-point correction=                           0.108425 (Hartree/Particle)
 Thermal correction to Energy=                    0.116188
 Thermal correction to Enthalpy=                  0.117132
 Thermal correction to Gibbs Free Energy=         0.075757
 Sum of electronic and zero-point Energies=           -722.021435
 Sum of electronic and thermal Energies=              -722.013672
 Sum of electronic and thermal Enthalpies=            -722.012728
 Sum of electronic and thermal Free Energies=         -722.054102
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.909             27.928             87.080
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.301
 Vibrational             71.131             21.966             18.493
 Vibration     1          0.598              1.968              4.140
 Vibration     2          0.602              1.954              3.593
 Vibration     3          0.639              1.835              2.101
 Vibration     4          0.677              1.719              1.561
 Vibration     5          0.698              1.658              1.370
 Vibration     6          0.731              1.564              1.143
 Vibration     7          0.745              1.527              1.067
 Vibration     8          0.853              1.255              0.663
 Vibration     9          0.891              1.171              0.574
 Vibration    10          0.925              1.098              0.506
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.142598D-34        -34.845886        -80.235618
 Total V=0       0.106208D+16         15.026156         34.599003
 Vib (Bot)       0.797534D-48        -48.098251       -110.750315
 Vib (Bot)    1  0.292664D+01          0.466369          1.073855
 Vib (Bot)    2  0.220589D+01          0.343583          0.791129
 Vib (Bot)    3  0.978319D+00         -0.009520         -0.021920
 Vib (Bot)    4  0.699292D+00         -0.155342         -0.357687
 Vib (Bot)    5  0.613462D+00         -0.212212         -0.488637
 Vib (Bot)    6  0.517473D+00         -0.286112         -0.658798
 Vib (Bot)    7  0.486864D+00         -0.312592         -0.719770
 Vib (Bot)    8  0.330716D+00         -0.480545         -1.106496
 Vib (Bot)    9  0.296748D+00         -0.527612         -1.214872
 Vib (Bot)   10  0.270726D+00         -0.567470         -1.306648
 Vib (V=0)       0.594007D+02          1.773791          4.084306
 Vib (V=0)    1  0.346904D+01          0.540210          1.243879
 Vib (V=0)    2  0.276184D+01          0.441199          1.015898
 Vib (V=0)    3  0.159868D+01          0.203763          0.469181
 Vib (V=0)    4  0.135966D+01          0.133429          0.307232
 Vib (V=0)    5  0.129141D+01          0.111065          0.255738
 Vib (V=0)    6  0.121957D+01          0.086206          0.198497
 Vib (V=0)    7  0.119788D+01          0.078413          0.180553
 Vib (V=0)    8  0.109948D+01          0.041186          0.094835
 Vib (V=0)    9  0.108143D+01          0.033998          0.078283
 Vib (V=0)   10  0.106859D+01          0.028810          0.066338
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.341685D+06          5.533626         12.741645
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3   33          3 3 3            2                            1      1      111 1 111 1 1 1                                     
     5   44          1 0 0            6                            8      6      443 3 222 1 1 0  9  88877   6  55 4   33 32 2       
     7   64          3 7 2            7                            3      5      519 2 841 6 0 5  7  95386   6  63 9   75 07 0   97  
     6   70          8 6 9            2                            4      2      656 8 206 5 7 0  1  84752   5  96 8   35 96 4   30  
 
     X   XX          X X X            X                            X      X      XXX X XXX X X X  X  XXXXX   X  XX X   XX XX X   XX  
          X                                                        X      X       X            X  X  XXX                             
          X                                                        X              X                  XX                              
          X                                                        X              X                  XX                              
          X                                                        X              X                   X                              
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009784   -0.000012703    0.000024141
      2       16          -0.000010683   -0.000002410   -0.000007852
      3        6          -0.000005456    0.000026473   -0.000032166
      4        7           0.000020671   -0.000029716    0.000024212
      5        6           0.000059206    0.000058794   -0.000084195
      6        8          -0.000006378   -0.000036015    0.000030193
      7        8          -0.000061307   -0.000029170    0.000042898
      8        1          -0.000006865   -0.000003132    0.000005992
      9        1           0.000008251    0.000006710   -0.000006944
     10        1          -0.000004315    0.000003253   -0.000003995
     11        1           0.000014168    0.000002391    0.000005921
     12        1          -0.000015161    0.000009488    0.000002767
     13        1          -0.000004213    0.000012087    0.000001160
     14        1           0.000002297   -0.000006051   -0.000002131
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084195 RMS     0.000026055
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.795970D+02  0.300359D+01 -0.568593D+00
      2   0.300359D+01  0.769793D+02 -0.432644D+00
      3  -0.568593D+00 -0.432644D+00  0.690939D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.653512D+00 -0.151039D+01 -0.412602D+01
      2  -0.176693D+02 -0.768809D+01 -0.281264D+02
      3   0.138542D+02  0.797039D+01  0.705358D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.594619D+02 -0.203448D+02 -0.372833D+02
      2   0.303998D+02  0.161370D+02  0.121673D+02
      3   0.290622D+02  0.420784D+01  0.251160D+02
      4  -0.316434D+00 -0.104987D+02 -0.129212D+02
      5  -0.240164D+02 -0.147545D+02 -0.399460D+02
      6  -0.260375D+01  0.936474D+01  0.133596D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.747106D+00 -0.110621D+01  0.232643D+01 -0.102869D+01  0.112934D+01
      2  -0.110621D+01  0.110587D+01  0.241939D+01  0.112934D+01  0.191582D+00
      3   0.232643D+01  0.241939D+01  0.429521D+01  0.248051D+01 -0.328334D+01
                 6             7             8             9            10 
      1   0.248051D+01  0.461732D+01  0.312483D+01  0.420061D+01 -0.911675D+01
      2  -0.328334D+01  0.312483D+01 -0.104759D+01  0.147377D+01  0.365721D+00
      3   0.260501D+01  0.420061D+01  0.147377D+01  0.264657D+01 -0.300132D+01
                11            12            13            14            15 
      1   0.365721D+00 -0.300132D+01  0.247701D+01 -0.420279D+01 -0.863379D+00
      2  -0.408606D+01 -0.757469D+00 -0.420279D+01  0.242534D+01  0.166017D+00
      3  -0.757469D+00 -0.451754D+01 -0.863379D+00  0.166017D+00  0.347557D+00
                16            17            18            19            20 
      1  -0.423552D+01 -0.176485D+01 -0.566679D+01  0.112101D+00  0.221873D+01
      2  -0.176485D+01  0.355436D+00 -0.809479D+00  0.221873D+01 -0.109207D+01
      3  -0.566679D+01 -0.809479D+00 -0.700071D+01 -0.179807D+01 -0.189036D+01
                21            22            23            24            25 
      1  -0.179807D+01  0.140702D+01 -0.158367D+01 -0.104992D+01 -0.270256D+01
      2  -0.189036D+01 -0.158367D+01 -0.634590D+00  0.137700D+01 -0.186243D+01
      3  -0.202425D+01 -0.104992D+01  0.137700D+01 -0.763069D+00 -0.324967D+01
                26            27            28            29            30 
      1  -0.186243D+01 -0.324967D+01  0.200819D+01  0.102915D+01  0.115916D+01
      2   0.400185D+00 -0.166281D+01  0.102915D+01  0.331810D+01  0.550208D-01
      3  -0.166281D+01 -0.419859D+01  0.115916D+01  0.550208D-01  0.153471D+01
                31            32            33            34            35 
      1   0.727357D+00  0.253510D+01 -0.157287D+00  0.188522D+01  0.672500D+00
      2   0.253510D+01 -0.116710D+00 -0.287376D+01  0.672500D+00 -0.285582D+01
      3  -0.157287D+00 -0.287376D+01  0.307255D-01  0.191802D+01  0.660184D-01
                36            37            38            39            40 
      1   0.191802D+01  0.610568D+00 -0.144986D+01  0.774418D+00 -0.431252D+00
      2   0.660184D-01 -0.144986D+01  0.172517D+01  0.771980D+00  0.473226D+00
      3  -0.191789D-01  0.774418D+00  0.771980D+00  0.537782D+00  0.689210D+00
                41            42            43            44            45 
      1   0.473226D+00  0.689210D+00 -0.670583D+00  0.140848D+01 -0.514792D-01
      2   0.488747D+01 -0.202122D+01  0.140848D+01 -0.270548D+01  0.259107D+00
      3  -0.202122D+01  0.214307D+00 -0.514792D-01  0.259107D+00 -0.681300D-02
                46            47            48            49            50 
      1  -0.673037D+00 -0.263757D+01  0.640492D+00 -0.354190D+01  0.917977D+00
      2  -0.263757D+01  0.281500D+00 -0.570258D+00  0.917977D+00 -0.124367D+02
      3   0.640492D+00 -0.570258D+00 -0.182912D+00  0.224692D-01  0.240321D+01
                51            52            53            54            55 
      1   0.224692D-01  0.128707D+01 -0.629651D+00  0.151194D+00  0.581224D+01
      2   0.240321D+01 -0.629651D+00  0.181815D+01 -0.289491D+01  0.433365D+00
      3  -0.254390D+01  0.151194D+00 -0.289491D+01  0.209841D+01 -0.239078D+01
                56            57            58            59            60 
      1   0.433365D+00 -0.239078D+01 -0.205094D+01  0.295255D+01  0.784928D+00
      2   0.906506D+00 -0.173550D+00  0.295255D+01 -0.339707D+01 -0.664451D+00
      3  -0.173550D+00  0.126146D+01  0.784928D+00 -0.664451D+00 -0.624000D+00
                61            62            63            64            65 
      1  -0.175141D+01 -0.335840D+00  0.229638D+01  0.217104D+01  0.262271D+00
      2  -0.335840D+00  0.526118D+00  0.319652D+00  0.262271D+00  0.923435D+00
      3   0.229638D+01  0.319652D+00 -0.331709D+01  0.226716D+01  0.886474D+00
                66            67            68            69            70 
      1   0.226716D+01  0.208450D+00  0.113304D+01  0.712396D+00  0.324182D+01
      2   0.886474D+00  0.113304D+01  0.152070D+01  0.126682D+01  0.955724D+00
      3   0.227417D+01  0.712396D+00  0.126682D+01  0.112093D+01  0.287143D+01
                71            72            73            74            75 
      1   0.955724D+00  0.287143D+01  0.536319D+00 -0.619092D+00  0.605579D+00
      2   0.167843D+01  0.183926D+01 -0.619092D+00 -0.347201D+00 -0.122276D+00
      3   0.183926D+01  0.726184D+01  0.605579D+00 -0.122276D+00 -0.279266D+00
                76            77            78            79            80 
      1  -0.182534D+01 -0.428472D+00 -0.598935D+00  0.545502D+00 -0.114034D+00
      2  -0.428472D+00 -0.346340D+01  0.263395D+01 -0.114034D+00  0.181396D+01
      3  -0.598935D+00  0.263395D+01 -0.426513D+01 -0.302089D+00 -0.213787D+01
                81            82            83            84            85 
      1  -0.302089D+00 -0.269930D+01  0.139661D+01  0.142045D+01  0.226979D+01
      2  -0.213787D+01  0.139661D+01 -0.145688D+01 -0.137367D+01 -0.139385D+01
      3   0.400338D+01  0.142045D+01 -0.137367D+01 -0.269726D+01 -0.121465D+01
                86            87            88            89            90 
      1  -0.139385D+01 -0.121465D+01  0.107187D+01 -0.921589D+00 -0.204679D+01
      2   0.308928D+01  0.251690D+01 -0.921589D+00  0.150856D+01  0.149714D+01
      3   0.251690D+01  0.253045D+01 -0.204679D+01  0.149714D+01  0.310559D+01
                91            92            93            94            95 
      1   0.834430D+00  0.147836D+01  0.672906D-02  0.358005D+01 -0.919854D+00
      2   0.147836D+01 -0.311371D+00 -0.340681D+00 -0.919854D+00  0.470759D+01
      3   0.672906D-02 -0.340681D+00  0.286261D+00 -0.134954D+01 -0.518240D+00
                96            97            98            99           100 
      1  -0.134954D+01 -0.468199D+00 -0.462830D+00  0.702517D+00 -0.251448D+01
      2  -0.518240D+00 -0.462830D+00 -0.720824D+00  0.600323D+00 -0.473457D+00
      3   0.151030D+01  0.702517D+00  0.600323D+00 -0.143795D+01 -0.159852D+01
               101           102           103           104           105 
      1  -0.473457D+00 -0.159852D+01 -0.513845D+00 -0.119547D+01  0.163467D+00
      2  -0.241285D+01  0.402089D+00 -0.119547D+01  0.339695D+00 -0.525718D+00
      3   0.402089D+00 -0.150693D+01  0.163467D+00 -0.525718D+00  0.416100D+00
               106           107           108           109           110 
      1  -0.335635D+01 -0.423725D+00 -0.110968D+01  0.224961D+00  0.651139D+00
      2  -0.423725D+00 -0.210854D+01  0.981547D+00  0.651139D+00 -0.112535D+01
      3  -0.110968D+01  0.981547D+00 -0.285998D+01 -0.629349D-01 -0.720022D-01
               111           112           113           114           115 
      1  -0.629349D-01  0.155080D+01 -0.918749D+00 -0.253378D+00  0.691675D+00
      2  -0.720022D-01 -0.918749D+00  0.842134D+01  0.196167D+01 -0.504957D-01
      3   0.260240D-01 -0.253378D+00  0.196167D+01  0.161414D+01 -0.117495D+00
               116           117           118           119           120 
      1  -0.504957D-01 -0.117495D+00  0.194661D+01 -0.154915D+01 -0.348793D+00
      2   0.378745D+01  0.180334D+01 -0.154915D+01  0.257120D+01  0.765316D+00
      3   0.180334D+01  0.139939D+01 -0.348793D+00  0.765316D+00  0.992536D+00
               121           122           123           124           125 
      1  -0.282850D+01  0.150161D+01  0.634092D+00 -0.155854D+00  0.403914D+00
      2   0.150161D+01 -0.553457D+01 -0.243883D+01  0.403914D+00 -0.245005D+01
      3   0.634092D+00 -0.243883D+01 -0.219341D+01  0.403823D+00 -0.133508D+01
               126 
      1   0.403823D+00
      2  -0.133508D+01
      3  -0.167486D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.289690D+01  0.814505D+00  0.469240D+01 -0.183391D+01 -0.125436D+01
      2   0.457992D+01  0.155906D+01 -0.442078D+01  0.112461D+01  0.246188D+01
      3  -0.205923D+01  0.868999D+00  0.141765D+01  0.771372D+01  0.458687D+01
                 6             7             8             9            10 
      1  -0.949722D+01  0.395503D+01 -0.772182D+00  0.433682D+01 -0.335142D+01
      2  -0.769255D+01 -0.134905D+02 -0.491492D+01 -0.104305D+02  0.107500D+02
      3  -0.240610D+01  0.310750D+01 -0.739458D+00  0.195898D+01  0.362938D+01
                11            12            13            14            15 
      1   0.971618D+00 -0.325727D+01 -0.170311D+01 -0.651811D+01 -0.114063D+02
      2   0.606718D+01  0.213543D+02  0.657768D+01 -0.880637D+00 -0.299875D+00
      3  -0.179253D+02 -0.248431D+01 -0.146674D+00  0.985335D+01  0.278611D+01
                16            17            18            19            20 
      1   0.119400D+00  0.545121D+01 -0.915691D+00  0.418278D+01 -0.131532D+00
      2   0.165639D+01 -0.590257D+00  0.102664D+02 -0.559343D+01 -0.420808D+01
      3  -0.357934D+01  0.329403D+01  0.965830D+00 -0.128303D+01 -0.304170D+01
                21            22            23            24            25 
      1  -0.669936D+00 -0.338559D+00 -0.472041D+00  0.138387D+01  0.750793D+00
      2   0.155079D+01 -0.600855D+01 -0.682776D-01 -0.132464D+01 -0.115609D+01
      3  -0.618076D+00  0.365588D+01  0.368363D+01  0.627922D+00  0.121951D+01
                26            27            28            29            30 
      1   0.642235D+01 -0.202933D+01 -0.525059D+01 -0.316241D+01 -0.400444D+01
      2  -0.174049D+01  0.748083D+00  0.296436D+01 -0.262712D+00  0.740320D+01
      3  -0.149123D+01 -0.751671D+00  0.568396D+01 -0.475431D+01  0.400549D+01
                31            32            33            34            35 
      1  -0.123138D+01  0.101799D+02 -0.324543D+01 -0.561842D+01  0.467491D+01
      2   0.181344D+01 -0.162510D+01  0.586343D+00  0.626035D+00  0.222121D+01
      3   0.422167D+01  0.318325D+01  0.184096D+01  0.473432D+01  0.581722D+01
                36            37            38            39            40 
      1   0.118210D+01 -0.115709D+01  0.341067D+01  0.999539D+00  0.326464D+01
      2  -0.949358D+00 -0.128687D+02  0.349869D+01 -0.285070D+00 -0.155582D+01
      3   0.355276D+01  0.665077D+01 -0.669790D+01 -0.801338D+00 -0.881355D+01
                41            42            43            44            45 
      1   0.175349D+01  0.585249D+01 -0.255540D+01  0.681849D+01 -0.265091D+01
      2   0.736545D+00  0.257044D+01 -0.121615D+02  0.349231D+01  0.930413D+01
      3  -0.944894D+01 -0.112978D+01  0.200447D+01 -0.227482D+01  0.164969D+00
                46            47            48            49            50 
      1   0.920773D+00 -0.279113D+00  0.329721D+00  0.985058D+00 -0.238028D+01
      2   0.316313D+01 -0.203458D+01  0.259640D+01  0.308305D+01  0.396333D+00
      3   0.429273D+01 -0.893219D+00  0.769559D+00  0.143067D+02  0.173390D+02
                51            52            53            54            55 
      1  -0.114287D+02  0.291610D+00  0.286716D+00  0.232007D+01  0.426257D+00
      2  -0.458924D+01 -0.111596D+01 -0.526188D+01  0.101283D+01  0.195570D+01
      3  -0.241635D+01 -0.120096D+01 -0.119475D+01  0.481827D+01 -0.831229D+00
                56            57            58            59            60 
      1  -0.422913D+01 -0.146679D+01 -0.402865D+01  0.748684D+01 -0.275595D+01
      2  -0.191685D+01  0.689875D+01 -0.884581D+00  0.670323D+00 -0.176057D+01
      3  -0.916063D+01  0.835668D+00 -0.624021D+01  0.148702D+02  0.200045D+01
                61            62            63            64            65 
      1   0.125328D+01  0.302831D+01  0.261110D+00 -0.994407D+00  0.132775D+01
      2   0.397863D+01 -0.117259D+01 -0.991110D+01 -0.140395D+01 -0.221268D+00
      3  -0.720587D+00  0.275539D+01 -0.138757D+01  0.130766D+01 -0.161725D+01
                66            67            68            69            70 
      1  -0.824275D+00  0.842368D+00  0.201411D+01 -0.631163D+00 -0.238539D+00
      2   0.257522D+00  0.384876D+00 -0.869435D+00  0.482246D+00 -0.458059D+01
      3   0.124799D+01  0.648220D+00 -0.102747D+01 -0.224854D+00  0.142791D+01
                71            72            73            74            75 
      1   0.238144D+01 -0.228787D+01 -0.857284D+00  0.582641D+00 -0.490873D+00
      2  -0.306973D+00  0.546898D+00 -0.317894D+01  0.706122D+00  0.495116D+00
      3  -0.852412D+00  0.746890D+00 -0.128426D+01 -0.784473D+00 -0.316851D+00
                76            77            78            79            80 
      1   0.297513D+00 -0.568990D+01  0.299667D+01 -0.105538D+00  0.495904D+01
      2   0.403957D+01 -0.259005D+01  0.565645D+01 -0.243457D+01  0.216478D+01
      3   0.194457D+01 -0.526640D+01  0.360781D+01 -0.616311D+00  0.198857D+01
                81            82            83            84            85 
      1  -0.319129D+01  0.179955D+01 -0.171624D+01 -0.902012D+00 -0.137138D+01
      2  -0.287376D+01  0.176606D+01 -0.711114D-01  0.298801D+01 -0.278118D+01
      3  -0.260201D+01  0.978074D+00 -0.327814D+01 -0.183205D+01  0.560076D+00
                86            87            88            89            90 
      1   0.381867D+01  0.128417D+01 -0.868689D+00  0.353971D+01  0.374063D+00
      2  -0.119962D+01 -0.181539D+01 -0.867722D+00 -0.584770D+00 -0.899817D+00
      3   0.396234D+01  0.297736D+01 -0.431352D+00  0.190588D+01  0.134977D+01
                91            92            93            94            95 
      1  -0.143596D+01  0.325711D+01 -0.100232D+01  0.397993D+01 -0.895987D+01
      2  -0.181722D+01  0.972541D+00 -0.418942D-01  0.108422D+01 -0.342369D+01
      3  -0.108677D+01  0.376675D+01  0.906874D+00  0.765586D+01 -0.185620D+02
                96            97            98            99           100 
      1   0.161551D+00 -0.770979D+00  0.182471D+01  0.822071D+00  0.607077D+01
      2   0.347021D+01 -0.110231D+01  0.160264D+01 -0.714754D+00 -0.431736D+01
      3   0.148991D-01  0.154055D-01  0.213531D-01 -0.177726D+00 -0.891206D+01
               101           102           103           104           105 
      1   0.180252D+01  0.527348D+01  0.141585D+01  0.149780D+01 -0.494334D+00
      2  -0.930902D+00 -0.245077D+01 -0.182759D+01 -0.222055D+01 -0.650625D+00
      3  -0.292211D+01 -0.422342D+01 -0.126004D+01 -0.218039D+01  0.516422D+00
               106           107           108           109           110 
      1   0.492794D+01  0.985330D+00  0.557002D+01  0.754253D+00  0.591274D+00
      2  -0.572509D+01 -0.143830D+01 -0.133310D+01  0.158211D+00  0.122532D+00
      3  -0.886307D+01 -0.749387D+00 -0.304145D+01 -0.361030D+00  0.103431D+01
               111           112           113           114           115 
      1   0.301749D+00  0.133292D+01 -0.629078D+01 -0.574805D+01  0.447066D+00
      2   0.239238D-01 -0.212313D+00  0.151783D+01  0.801024D+00 -0.746277D+00
      3  -0.407349D+00  0.595758D+01 -0.659262D+01 -0.232463D+01  0.241826D+01
               116           117           118           119           120 
      1  -0.408566D+01 -0.393752D+01  0.178927D+01 -0.323966D+01  0.102103D+01
      2   0.140649D+01  0.889662D+00  0.355767D+01 -0.349735D+01 -0.182294D+01
      3  -0.259552D+01 -0.164987D+01 -0.822649D+01  0.691555D+01  0.171580D+01
               121           122           123           124           125 
      1  -0.132678D+01  0.503128D+01 -0.101810D+01 -0.860406D-01  0.297502D+01
      2  -0.483740D+01  0.709446D+01  0.456618D+01 -0.267815D+01  0.362082D+01
      3   0.959382D+01 -0.128989D+02 -0.615363D+01  0.484236D+00 -0.588487D+01
               126 
      1  -0.692830D-01
      2   0.462778D+01
      3  -0.394718D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.540710D+01 -0.692698D+00 -0.622511D+01 -0.188693D+01  0.525098D+01
      2  -0.932898D+00 -0.435647D+01  0.555554D+01 -0.207024D+01  0.174330D+01
      3   0.634000D+01  0.504917D+01  0.669569D+00  0.395717D+01 -0.699428D+01
      4   0.333526D+01 -0.538594D+01 -0.558996D+01 -0.233224D+01  0.241821D+01
      5  -0.341920D+01 -0.812338D+01 -0.154262D+02 -0.115293D+02  0.113327D+02
      6  -0.284264D+01  0.414985D+01  0.386867D+01  0.567939D+01  0.147555D+01
                 6             7             8             9            10 
      1  -0.799215D+01 -0.209899D+02 -0.925309D+01 -0.893876D+01  0.591725D+02
      2   0.457398D+01  0.879695D+01  0.539455D+00  0.480564D+01 -0.316782D+02
      3   0.341817D+01  0.121930D+02  0.871363D+01  0.413311D+01 -0.274943D+02
      4   0.812671D+01 -0.127878D+02 -0.978986D+00  0.435381D+00  0.604276D+01
      5  -0.313219D+01 -0.151766D+02 -0.432567D+00 -0.745770D+01  0.151704D+02
      6  -0.108920D+02  0.281228D+01 -0.895105D+01  0.146918D+01 -0.135951D+01
                11            12            13            14            15 
      1  -0.314632D+01  0.789023D+01 -0.143288D+02  0.132360D+02  0.559540D+01
      2   0.715650D+01 -0.636445D+01  0.140603D+02  0.498521D+01 -0.584923D+01
      3  -0.401018D+01 -0.152578D+01  0.268502D+00 -0.182212D+02  0.253834D+00
      4   0.278445D+02  0.194012D+01  0.318167D+02  0.591774D+00  0.162468D+01
      5   0.187451D+00  0.331100D+02  0.116276D+01  0.254537D+01  0.251143D+01
      6   0.648638D+01  0.416661D+01  0.540327D+01 -0.900206D+01  0.110922D+02
                16            17            18            19            20 
      1   0.987027D+01  0.807353D+01  0.100236D+02 -0.975003D+00  0.608453D+01
      2  -0.103805D+02 -0.515707D+01 -0.244137D+02  0.848228D+01 -0.143170D+01
      3   0.510203D+00 -0.291646D+01  0.143901D+02 -0.750728D+01 -0.465284D+01
      4   0.591428D+01 -0.166101D+01  0.399086D+01  0.244801D+01  0.164393D+01
      5   0.380112D+02  0.666924D+01  0.268514D+02 -0.363473D+01 -0.107724D+01
      6   0.667213D+01  0.100296D+02 -0.535944D+00 -0.372893D+01 -0.531245D+01
                21            22            23            24            25 
      1   0.645991D+01 -0.233319D+00 -0.427757D+00  0.589010D-01  0.111443D+02
      2   0.221319D+01  0.212158D+01 -0.291463D+01  0.254207D+01 -0.844530D+00
      3  -0.867311D+01 -0.188826D+01  0.334239D+01 -0.260097D+01 -0.102998D+02
      4  -0.343497D+01 -0.602341D+01 -0.652617D+01  0.165735D+01  0.463558D+01
      5  -0.577662D+01  0.262700D+01 -0.917323D+00 -0.693392D+01 -0.320790D+01
      6  -0.624899D+01 -0.169976D+01  0.150881D+01 -0.262092D+01 -0.508650D+01
                26            27            28            29            30 
      1   0.156487D+01  0.687444D+01  0.707365D+01 -0.104536D+02 -0.246372D+00
      2   0.990239D+01  0.613866D+01 -0.708070D+00  0.144794D+02  0.546696D+00
      3  -0.114673D+02 -0.130131D+02 -0.636558D+01 -0.402586D+01 -0.300323D+00
      4   0.133238D+01 -0.542469D+01  0.148447D+01  0.482961D+01  0.549103D+01
      5  -0.348023D+01 -0.942750D+01 -0.214034D+01  0.740642D+00  0.506096D+01
      6  -0.214008D+01 -0.868550D+01  0.499170D+01 -0.733996D+00  0.715093D+01
                31            32            33            34            35 
      1  -0.517713D+01  0.564481D+00  0.870900D+01 -0.309626D+01  0.959610D+01
      2   0.903574D+01 -0.122544D+01 -0.131735D+02  0.412148D+01 -0.183743D+02
      3  -0.385861D+01  0.660956D+00  0.446449D+01 -0.102521D+01  0.877825D+01
      4   0.897100D+01  0.102139D+02 -0.375243D+01  0.431965D+01 -0.448639D+01
      5  -0.661021D+00 -0.221883D+01  0.254148D+01  0.478667D+01  0.109286D+01
      6  -0.177101D+01 -0.166412D+02  0.482562D+01  0.544673D+01  0.995781D+00
                36            37            38            39            40 
      1   0.104056D+01 -0.605669D+01 -0.501642D+01  0.134900D+01 -0.252736D+01
      2  -0.344495D+01  0.117978D+01  0.203924D+01 -0.861159D+01  0.436435D+01
      3   0.240438D+01  0.487690D+01  0.297718D+01  0.726259D+01 -0.183699D+01
      4   0.607441D+01 -0.506486D+01  0.196804D+01  0.196562D+01 -0.102442D+02
      5  -0.425799D+01  0.803692D+01  0.224433D+01 -0.299728D+01  0.438304D+01
      6  -0.238682D+01  0.454904D+00 -0.393396D+00  0.105486D+00 -0.185479D+01
                41            42            43            44            45 
      1   0.164475D+02 -0.301120D+01  0.135295D+02  0.225149D+01 -0.474653D+00
      2  -0.277278D+02 -0.970125D+00 -0.107504D+02  0.287452D+01 -0.426979D+00
      3   0.112803D+02  0.398133D+01 -0.277910D+01 -0.512601D+01  0.901632D+00
      4   0.183342D+02 -0.475285D+01  0.889387D+01 -0.255193D+01  0.206973D+01
      5  -0.821490D+01  0.385215D+01 -0.804303D+00  0.184712D+01  0.928376D+01
      6   0.730756D+01 -0.983657D+01  0.283542D+01  0.737892D+00  0.268891D+01
                46            47            48            49            50 
      1   0.373216D+01 -0.695652D+01  0.100924D+01 -0.563998D+01 -0.294622D+02
      2   0.336167D+01  0.314026D+01  0.416264D+00 -0.375265D+00  0.532573D+02
      3  -0.709382D+01  0.381625D+01 -0.142551D+01  0.601524D+01 -0.237952D+02
      4  -0.841631D+01  0.139263D+02 -0.351061D+01  0.187553D+02 -0.352081D+02
      5   0.372054D+01 -0.351948D+01  0.556829D+01 -0.231039D+01  0.110740D+02
      6  -0.214688D+01  0.178948D+01 -0.177661D+01  0.282312D+01 -0.112008D+02
                51            52            53            54            55 
      1   0.717299D+01  0.790166D+00  0.324318D+01 -0.788508D+01  0.421833D+02
      2  -0.532716D+01  0.142407D+01 -0.444695D+01  0.450967D+01 -0.271822D+02
      3  -0.184583D+01 -0.221423D+01  0.120378D+01  0.337541D+01 -0.150012D+02
      4   0.642388D+01 -0.450951D+01  0.510301D+01 -0.891806D+01  0.336879D+01
      5  -0.932899D+01  0.492612D+01 -0.987787D+01  0.648330D+01 -0.160984D+02
      6   0.163434D+02 -0.286368D+01  0.153429D+02 -0.684373D+01  0.118087D+01
                56            57            58            59            60 
      1   0.296741D+01 -0.857858D+01 -0.689726D+01  0.834646D+01  0.250462D+01
      2  -0.744094D-01  0.107610D+02  0.611484D+01 -0.423291D+01 -0.211157D+01
      3  -0.289300D+01 -0.218244D+01  0.782417D+00 -0.411355D+01 -0.393055D+00
      4   0.933355D+01 -0.441742D+00  0.141810D+02 -0.916645D+01 -0.317868D+01
      5  -0.390859D+00  0.156253D+02  0.349463D+01 -0.388588D+01 -0.321990D+01
      6  -0.988653D+00  0.678429D+00 -0.265329D+01  0.293178D+01  0.676209D+01
                61            62            63            64            65 
      1  -0.112546D+02 -0.167433D+01  0.337904D+01  0.269171D+01 -0.140955D+01
      2   0.109223D+02  0.181120D+00 -0.145652D+02 -0.640017D+01  0.176673D+00
      3   0.332391D+00  0.149321D+01  0.111861D+02  0.370846D+01  0.123287D+01
      4  -0.396453D+01 -0.103764D+01  0.617214D+00  0.376547D+01  0.537971D+01
      5   0.164521D+02  0.166464D+01 -0.199570D+02  0.883206D+01  0.340029D+01
      6  -0.119256D+01  0.420324D+01  0.119353D+01  0.458561D+01  0.400629D+01
                66            67            68            69            70 
      1  -0.197797D+01 -0.106937D+01 -0.452926D+01 -0.334930D+01 -0.398029D+01
      2  -0.548747D+01  0.260129D+00  0.180190D+01  0.101423D+01 -0.411459D+01
      3   0.746544D+01  0.809240D+00  0.272737D+01  0.233507D+01  0.809488D+01
      4   0.399841D+01  0.472577D+01  0.323070D+01  0.312030D+01  0.268489D+01
      5   0.116599D+02  0.228575D+01  0.307072D+01  0.298144D+01  0.100145D+02
      6   0.511711D+01  0.394838D+01  0.507627D+01  0.860517D+01  0.526958D+01
                71            72            73            74            75 
      1  -0.485512D+01 -0.153143D+02  0.380730D+00  0.148863D+01 -0.207329D+01
      2  -0.118998D+01 -0.136742D+02 -0.543561D+00  0.305910D+00  0.348172D+00
      3   0.604511D+01  0.289885D+02  0.162831D+00 -0.179454D+01  0.172512D+01
      4   0.342362D+01  0.515090D+01  0.773582D+00  0.302854D+01 -0.127615D+01
      5   0.376468D+01  0.160201D+02 -0.100402D+01 -0.149157D+01  0.547619D+01
      6   0.847849D+01  0.147914D+02 -0.253592D+01 -0.368203D-01 -0.358219D+00
                76            77            78            79            80 
      1   0.418006D+01 -0.738827D+01  0.112714D+02 -0.358418D+00  0.639051D+01
      2  -0.282653D+01  0.189812D+01  0.119972D+00  0.769446D+00  0.153931D+01
      3  -0.135353D+01  0.549015D+01 -0.113914D+02 -0.411028D+00 -0.792982D+01
      4   0.317671D+01  0.556889D+01 -0.410925D+01 -0.151693D+00 -0.160773D+01
      5  -0.421439D+00 -0.669934D+01  0.104516D+02  0.446045D+01  0.414314D+01
      6  -0.363454D+00 -0.124679D+02  0.132349D+02 -0.832710D+00  0.996825D+01
                81            82            83            84            85 
      1  -0.112628D+02  0.761430D+01 -0.194164D+01 -0.132958D+01 -0.249560D+01
      2  -0.635838D+01 -0.572444D+01  0.196085D+01  0.496282D+01  0.230503D+01
      3   0.176212D+02 -0.188987D+01 -0.192089D-01 -0.363325D+01  0.190574D+00
      4   0.186256D+01 -0.729518D+01  0.823002D+01  0.677068D+01  0.803113D+01
      5  -0.811916D+01 -0.109349D+02  0.801065D+01  0.144297D+02  0.850234D+01
      6  -0.114459D+02  0.522736D+01 -0.420772D+01 -0.414384D+01 -0.547191D+01
                86            87            88            89            90 
      1  -0.400900D+01 -0.323252D+01  0.577907D+00 -0.186596D+01 -0.396276D+01
      2   0.333284D+01 -0.167620D+01  0.373076D+01 -0.175318D+01 -0.707330D+01
      3   0.676157D+00  0.490872D+01 -0.430867D+01  0.361914D+01  0.110361D+02
      4  -0.118563D+02 -0.910418D+01  0.467429D+01 -0.473451D+01 -0.660123D+01
      5  -0.105697D+02 -0.107814D+02  0.110510D+02 -0.701697D+01 -0.132862D+02
      6   0.102992D+02  0.104504D+02 -0.383218D+01  0.837778D+01  0.842086D+01
                91            92            93            94            95 
      1  -0.795248D+00  0.388611D+01 -0.869162D-01  0.150262D+02 -0.467373D+01
      2   0.293940D+01 -0.153523D+01 -0.119171D+01 -0.109907D+02  0.483291D+01
      3  -0.214415D+01 -0.235089D+01  0.127863D+01 -0.403550D+01 -0.159179D+00
      4   0.762390D+01  0.126197D+01 -0.173771D+01  0.732357D+00  0.155673D+02
      5   0.485678D+00 -0.238454D+01 -0.118639D+00 -0.751980D+01 -0.136504D+01
      6  -0.162966D+01 -0.630574D+00  0.241647D+01 -0.136427D+01 -0.495264D+01
                96            97            98            99           100 
      1  -0.335429D+01  0.116249D+01  0.352326D+00 -0.887535D+00  0.814738D+00
      2   0.423663D+01 -0.414860D+00  0.348560D+00 -0.153754D+01 -0.230100D+01
      3  -0.882342D+00 -0.747631D+00 -0.700886D+00  0.242507D+01  0.148626D+01
      4  -0.330594D+01 -0.221339D+01 -0.284270D+01  0.314509D+01 -0.535736D+01
      5   0.757321D+01  0.319929D+01  0.273655D+01 -0.349879D+01  0.251542D+01
      6   0.120163D+01  0.172104D+01  0.276516D+01 -0.317264D+01 -0.495645D+01
               101           102           103           104           105 
      1   0.692010D+01 -0.973926D+00  0.207600D+01 -0.564758D-01  0.140279D+01
      2  -0.979064D+01  0.241767D+00 -0.368972D+01  0.162636D+01 -0.150364D+01
      3   0.287054D+01  0.732159D+00  0.161372D+01 -0.156988D+01  0.100852D+00
      4   0.380346D+01 -0.454667D+01  0.286082D+01 -0.293827D+01  0.148809D+01
      5  -0.415944D+00  0.114750D+01 -0.437804D-01  0.142867D+01 -0.165167D+01
      6   0.275648D+01 -0.760140D+01  0.213491D+01 -0.182828D+01  0.238834D+01
               106           107           108           109           110 
      1  -0.485979D+00  0.546908D+01 -0.487874D+01 -0.529778D+00  0.364111D+01
      2  -0.198427D+01 -0.665900D+01 -0.477572D+00  0.192295D+01 -0.673679D+01
      3   0.247025D+01  0.118991D+01  0.535631D+01 -0.139317D+01  0.309568D+01
      4  -0.795785D+01  0.169698D+01 -0.497513D+01 -0.135080D-01  0.472134D+01
      5   0.268288D+01 -0.126852D+01  0.252794D+01 -0.496670D+00  0.999601D+00
      6  -0.492082D+01  0.441770D+01 -0.100262D+02  0.543669D+00 -0.109359D+01
               111           112           113           114           115 
      1   0.151839D+00  0.251729D+01 -0.262011D+02 -0.670105D+01  0.302220D+00
      2   0.634252D-01 -0.452822D+01  0.454790D+02  0.108015D+02 -0.326543D+00
      3  -0.215264D+00  0.201092D+01 -0.192779D+02 -0.410045D+01  0.243232D-01
      4   0.839866D+00  0.542510D+01 -0.264609D+00 -0.414181D+00  0.169410D+01
      5   0.175507D+01 -0.290686D+00  0.114204D+01  0.758037D+00  0.145954D+01
      6  -0.542652D+00 -0.158478D+01  0.146220D+02  0.911257D+01 -0.529293D+00
               116           117           118           119           120 
      1  -0.120571D+02 -0.672370D+01 -0.376992D+01  0.863360D+01  0.387339D+01
      2   0.184499D+02  0.754220D+01  0.451973D+01 -0.733601D+01 -0.307461D+01
      3  -0.639279D+01 -0.818498D+00 -0.749806D+00 -0.129759D+01 -0.798776D+00
      4   0.952091D+00  0.429386D+00  0.308585D+00 -0.360567D+01 -0.900540D+00
      5   0.103733D+01  0.657752D+00 -0.160130D+01  0.138741D+01 -0.420298D+00
      6   0.130562D+02  0.837950D+01  0.221589D+01 -0.579127D+01 -0.283200D+01
               121           122           123           124           125 
      1   0.144538D+02 -0.184172D+02 -0.878622D+01  0.316770D+01 -0.694708D+01
      2  -0.977651D+01  0.197829D+02  0.674619D+01 -0.570247D+00  0.403372D+01
      3  -0.467729D+01 -0.136573D+01  0.204003D+01 -0.259745D+01  0.291335D+01
      4  -0.479073D+00  0.130385D+02  0.560792D+01 -0.123184D+01  0.739281D+01
      5   0.320932D+00  0.327756D+01  0.437874D+01  0.174221D+01  0.212418D+01
      6  -0.379441D+01  0.124390D+02  0.842698D+01 -0.249585D+01  0.969748D+01
               126 
      1  -0.705188D+01
      2   0.291303D+01
      3   0.413885D+01
      4   0.214357D+01
      5   0.361140D+01
      6   0.572078D+01
 Leave Link  716 at Mon Aug 16 21:27:52 2021, MaxMem=  5637144576 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.795970D+02  0.300359D+01 -0.568593D+00
      2   0.300359D+01  0.769793D+02 -0.432644D+00
      3  -0.568593D+00 -0.432644D+00  0.690939D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.653512D+00 -0.151039D+01 -0.412602D+01
      2  -0.176693D+02 -0.768809D+01 -0.281264D+02
      3   0.138542D+02  0.797039D+01  0.705358D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.594619D+02 -0.203448D+02 -0.372833D+02
      2   0.303998D+02  0.161370D+02  0.121673D+02
      3   0.290622D+02  0.420784D+01  0.251160D+02
      4  -0.316434D+00 -0.104987D+02 -0.129212D+02
      5  -0.240164D+02 -0.147545D+02 -0.399460D+02
      6  -0.260375D+01  0.936474D+01  0.133596D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.747106D+00 -0.110621D+01  0.232643D+01 -0.102869D+01  0.112934D+01
      2  -0.110621D+01  0.110587D+01  0.241939D+01  0.112934D+01  0.191582D+00
      3   0.232643D+01  0.241939D+01  0.429521D+01  0.248051D+01 -0.328334D+01
                 6             7             8             9            10 
      1   0.248051D+01  0.461732D+01  0.312483D+01  0.420061D+01 -0.911675D+01
      2  -0.328334D+01  0.312483D+01 -0.104759D+01  0.147377D+01  0.365721D+00
      3   0.260501D+01  0.420061D+01  0.147377D+01  0.264657D+01 -0.300132D+01
                11            12            13            14            15 
      1   0.365721D+00 -0.300132D+01  0.247701D+01 -0.420279D+01 -0.863379D+00
      2  -0.408606D+01 -0.757469D+00 -0.420279D+01  0.242534D+01  0.166017D+00
      3  -0.757469D+00 -0.451754D+01 -0.863379D+00  0.166017D+00  0.347557D+00
                16            17            18            19            20 
      1  -0.423552D+01 -0.176485D+01 -0.566679D+01  0.112101D+00  0.221873D+01
      2  -0.176485D+01  0.355436D+00 -0.809479D+00  0.221873D+01 -0.109207D+01
      3  -0.566679D+01 -0.809479D+00 -0.700071D+01 -0.179807D+01 -0.189036D+01
                21            22            23            24            25 
      1  -0.179807D+01  0.140702D+01 -0.158367D+01 -0.104992D+01 -0.270256D+01
      2  -0.189036D+01 -0.158367D+01 -0.634590D+00  0.137700D+01 -0.186243D+01
      3  -0.202425D+01 -0.104992D+01  0.137700D+01 -0.763069D+00 -0.324967D+01
                26            27            28            29            30 
      1  -0.186243D+01 -0.324967D+01  0.200819D+01  0.102915D+01  0.115916D+01
      2   0.400185D+00 -0.166281D+01  0.102915D+01  0.331810D+01  0.550208D-01
      3  -0.166281D+01 -0.419859D+01  0.115916D+01  0.550208D-01  0.153471D+01
                31            32            33            34            35 
      1   0.727357D+00  0.253510D+01 -0.157287D+00  0.188522D+01  0.672500D+00
      2   0.253510D+01 -0.116710D+00 -0.287376D+01  0.672500D+00 -0.285582D+01
      3  -0.157287D+00 -0.287376D+01  0.307255D-01  0.191802D+01  0.660184D-01
                36            37            38            39            40 
      1   0.191802D+01  0.610568D+00 -0.144986D+01  0.774418D+00 -0.431252D+00
      2   0.660184D-01 -0.144986D+01  0.172517D+01  0.771980D+00  0.473226D+00
      3  -0.191789D-01  0.774418D+00  0.771980D+00  0.537782D+00  0.689210D+00
                41            42            43            44            45 
      1   0.473226D+00  0.689210D+00 -0.670583D+00  0.140848D+01 -0.514792D-01
      2   0.488747D+01 -0.202122D+01  0.140848D+01 -0.270548D+01  0.259107D+00
      3  -0.202122D+01  0.214307D+00 -0.514792D-01  0.259107D+00 -0.681300D-02
                46            47            48            49            50 
      1  -0.673037D+00 -0.263757D+01  0.640492D+00 -0.354190D+01  0.917977D+00
      2  -0.263757D+01  0.281500D+00 -0.570258D+00  0.917977D+00 -0.124367D+02
      3   0.640492D+00 -0.570258D+00 -0.182912D+00  0.224692D-01  0.240321D+01
                51            52            53            54            55 
      1   0.224692D-01  0.128707D+01 -0.629651D+00  0.151194D+00  0.581224D+01
      2   0.240321D+01 -0.629651D+00  0.181815D+01 -0.289491D+01  0.433365D+00
      3  -0.254390D+01  0.151194D+00 -0.289491D+01  0.209841D+01 -0.239078D+01
                56            57            58            59            60 
      1   0.433365D+00 -0.239078D+01 -0.205094D+01  0.295255D+01  0.784928D+00
      2   0.906506D+00 -0.173550D+00  0.295255D+01 -0.339707D+01 -0.664451D+00
      3  -0.173550D+00  0.126146D+01  0.784928D+00 -0.664451D+00 -0.624000D+00
                61            62            63            64            65 
      1  -0.175141D+01 -0.335840D+00  0.229638D+01  0.217104D+01  0.262271D+00
      2  -0.335840D+00  0.526118D+00  0.319652D+00  0.262271D+00  0.923435D+00
      3   0.229638D+01  0.319652D+00 -0.331709D+01  0.226716D+01  0.886474D+00
                66            67            68            69            70 
      1   0.226716D+01  0.208450D+00  0.113304D+01  0.712396D+00  0.324182D+01
      2   0.886474D+00  0.113304D+01  0.152070D+01  0.126682D+01  0.955724D+00
      3   0.227417D+01  0.712396D+00  0.126682D+01  0.112093D+01  0.287143D+01
                71            72            73            74            75 
      1   0.955724D+00  0.287143D+01  0.536319D+00 -0.619092D+00  0.605579D+00
      2   0.167843D+01  0.183926D+01 -0.619092D+00 -0.347201D+00 -0.122276D+00
      3   0.183926D+01  0.726184D+01  0.605579D+00 -0.122276D+00 -0.279266D+00
                76            77            78            79            80 
      1  -0.182534D+01 -0.428472D+00 -0.598935D+00  0.545502D+00 -0.114034D+00
      2  -0.428472D+00 -0.346340D+01  0.263395D+01 -0.114034D+00  0.181396D+01
      3  -0.598935D+00  0.263395D+01 -0.426513D+01 -0.302089D+00 -0.213787D+01
                81            82            83            84            85 
      1  -0.302089D+00 -0.269930D+01  0.139661D+01  0.142045D+01  0.226979D+01
      2  -0.213787D+01  0.139661D+01 -0.145688D+01 -0.137367D+01 -0.139385D+01
      3   0.400338D+01  0.142045D+01 -0.137367D+01 -0.269726D+01 -0.121465D+01
                86            87            88            89            90 
      1  -0.139385D+01 -0.121465D+01  0.107187D+01 -0.921589D+00 -0.204679D+01
      2   0.308928D+01  0.251690D+01 -0.921589D+00  0.150856D+01  0.149714D+01
      3   0.251690D+01  0.253045D+01 -0.204679D+01  0.149714D+01  0.310559D+01
                91            92            93            94            95 
      1   0.834430D+00  0.147836D+01  0.672906D-02  0.358005D+01 -0.919854D+00
      2   0.147836D+01 -0.311371D+00 -0.340681D+00 -0.919854D+00  0.470759D+01
      3   0.672906D-02 -0.340681D+00  0.286261D+00 -0.134954D+01 -0.518240D+00
                96            97            98            99           100 
      1  -0.134954D+01 -0.468199D+00 -0.462830D+00  0.702517D+00 -0.251448D+01
      2  -0.518240D+00 -0.462830D+00 -0.720824D+00  0.600323D+00 -0.473457D+00
      3   0.151030D+01  0.702517D+00  0.600323D+00 -0.143795D+01 -0.159852D+01
               101           102           103           104           105 
      1  -0.473457D+00 -0.159852D+01 -0.513845D+00 -0.119547D+01  0.163467D+00
      2  -0.241285D+01  0.402089D+00 -0.119547D+01  0.339695D+00 -0.525718D+00
      3   0.402089D+00 -0.150693D+01  0.163467D+00 -0.525718D+00  0.416100D+00
               106           107           108           109           110 
      1  -0.335635D+01 -0.423725D+00 -0.110968D+01  0.224961D+00  0.651139D+00
      2  -0.423725D+00 -0.210854D+01  0.981547D+00  0.651139D+00 -0.112535D+01
      3  -0.110968D+01  0.981547D+00 -0.285998D+01 -0.629349D-01 -0.720022D-01
               111           112           113           114           115 
      1  -0.629349D-01  0.155080D+01 -0.918749D+00 -0.253378D+00  0.691675D+00
      2  -0.720022D-01 -0.918749D+00  0.842134D+01  0.196167D+01 -0.504957D-01
      3   0.260240D-01 -0.253378D+00  0.196167D+01  0.161414D+01 -0.117495D+00
               116           117           118           119           120 
      1  -0.504957D-01 -0.117495D+00  0.194661D+01 -0.154915D+01 -0.348793D+00
      2   0.378745D+01  0.180334D+01 -0.154915D+01  0.257120D+01  0.765316D+00
      3   0.180334D+01  0.139939D+01 -0.348793D+00  0.765316D+00  0.992536D+00
               121           122           123           124           125 
      1  -0.282850D+01  0.150161D+01  0.634092D+00 -0.155854D+00  0.403914D+00
      2   0.150161D+01 -0.553457D+01 -0.243883D+01  0.403914D+00 -0.245005D+01
      3   0.634092D+00 -0.243883D+01 -0.219341D+01  0.403823D+00 -0.133508D+01
               126 
      1   0.403823D+00
      2  -0.133508D+01
      3  -0.167486D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.289690D+01  0.814505D+00  0.469240D+01 -0.183391D+01 -0.125436D+01
      2   0.457992D+01  0.155906D+01 -0.442078D+01  0.112461D+01  0.246188D+01
      3  -0.205923D+01  0.868999D+00  0.141765D+01  0.771372D+01  0.458687D+01
                 6             7             8             9            10 
      1  -0.949722D+01  0.395503D+01 -0.772182D+00  0.433682D+01 -0.335142D+01
      2  -0.769255D+01 -0.134905D+02 -0.491492D+01 -0.104305D+02  0.107500D+02
      3  -0.240610D+01  0.310750D+01 -0.739458D+00  0.195898D+01  0.362938D+01
                11            12            13            14            15 
      1   0.971618D+00 -0.325727D+01 -0.170311D+01 -0.651811D+01 -0.114063D+02
      2   0.606718D+01  0.213543D+02  0.657768D+01 -0.880637D+00 -0.299875D+00
      3  -0.179253D+02 -0.248431D+01 -0.146674D+00  0.985335D+01  0.278611D+01
                16            17            18            19            20 
      1   0.119400D+00  0.545121D+01 -0.915691D+00  0.418278D+01 -0.131532D+00
      2   0.165639D+01 -0.590257D+00  0.102664D+02 -0.559343D+01 -0.420808D+01
      3  -0.357934D+01  0.329403D+01  0.965830D+00 -0.128303D+01 -0.304170D+01
                21            22            23            24            25 
      1  -0.669936D+00 -0.338559D+00 -0.472041D+00  0.138387D+01  0.750793D+00
      2   0.155079D+01 -0.600855D+01 -0.682776D-01 -0.132464D+01 -0.115609D+01
      3  -0.618076D+00  0.365588D+01  0.368363D+01  0.627922D+00  0.121951D+01
                26            27            28            29            30 
      1   0.642235D+01 -0.202933D+01 -0.525059D+01 -0.316241D+01 -0.400444D+01
      2  -0.174049D+01  0.748083D+00  0.296436D+01 -0.262712D+00  0.740320D+01
      3  -0.149123D+01 -0.751671D+00  0.568396D+01 -0.475431D+01  0.400549D+01
                31            32            33            34            35 
      1  -0.123138D+01  0.101799D+02 -0.324543D+01 -0.561842D+01  0.467491D+01
      2   0.181344D+01 -0.162510D+01  0.586343D+00  0.626035D+00  0.222121D+01
      3   0.422167D+01  0.318325D+01  0.184096D+01  0.473432D+01  0.581722D+01
                36            37            38            39            40 
      1   0.118210D+01 -0.115709D+01  0.341067D+01  0.999539D+00  0.326464D+01
      2  -0.949358D+00 -0.128687D+02  0.349869D+01 -0.285070D+00 -0.155582D+01
      3   0.355276D+01  0.665077D+01 -0.669790D+01 -0.801338D+00 -0.881355D+01
                41            42            43            44            45 
      1   0.175349D+01  0.585249D+01 -0.255540D+01  0.681849D+01 -0.265091D+01
      2   0.736545D+00  0.257044D+01 -0.121615D+02  0.349231D+01  0.930413D+01
      3  -0.944894D+01 -0.112978D+01  0.200447D+01 -0.227482D+01  0.164969D+00
                46            47            48            49            50 
      1   0.920773D+00 -0.279113D+00  0.329721D+00  0.985058D+00 -0.238028D+01
      2   0.316313D+01 -0.203458D+01  0.259640D+01  0.308305D+01  0.396333D+00
      3   0.429273D+01 -0.893219D+00  0.769559D+00  0.143067D+02  0.173390D+02
                51            52            53            54            55 
      1  -0.114287D+02  0.291610D+00  0.286716D+00  0.232007D+01  0.426257D+00
      2  -0.458924D+01 -0.111596D+01 -0.526188D+01  0.101283D+01  0.195570D+01
      3  -0.241635D+01 -0.120096D+01 -0.119475D+01  0.481827D+01 -0.831229D+00
                56            57            58            59            60 
      1  -0.422913D+01 -0.146679D+01 -0.402865D+01  0.748684D+01 -0.275595D+01
      2  -0.191685D+01  0.689875D+01 -0.884581D+00  0.670323D+00 -0.176057D+01
      3  -0.916063D+01  0.835668D+00 -0.624021D+01  0.148702D+02  0.200045D+01
                61            62            63            64            65 
      1   0.125328D+01  0.302831D+01  0.261110D+00 -0.994407D+00  0.132775D+01
      2   0.397863D+01 -0.117259D+01 -0.991110D+01 -0.140395D+01 -0.221268D+00
      3  -0.720587D+00  0.275539D+01 -0.138757D+01  0.130766D+01 -0.161725D+01
                66            67            68            69            70 
      1  -0.824275D+00  0.842368D+00  0.201411D+01 -0.631163D+00 -0.238539D+00
      2   0.257522D+00  0.384876D+00 -0.869435D+00  0.482246D+00 -0.458059D+01
      3   0.124799D+01  0.648220D+00 -0.102747D+01 -0.224854D+00  0.142791D+01
                71            72            73            74            75 
      1   0.238144D+01 -0.228787D+01 -0.857284D+00  0.582641D+00 -0.490873D+00
      2  -0.306973D+00  0.546898D+00 -0.317894D+01  0.706122D+00  0.495116D+00
      3  -0.852412D+00  0.746890D+00 -0.128426D+01 -0.784473D+00 -0.316851D+00
                76            77            78            79            80 
      1   0.297513D+00 -0.568990D+01  0.299667D+01 -0.105538D+00  0.495904D+01
      2   0.403957D+01 -0.259005D+01  0.565645D+01 -0.243457D+01  0.216478D+01
      3   0.194457D+01 -0.526640D+01  0.360781D+01 -0.616311D+00  0.198857D+01
                81            82            83            84            85 
      1  -0.319129D+01  0.179955D+01 -0.171624D+01 -0.902012D+00 -0.137138D+01
      2  -0.287376D+01  0.176606D+01 -0.711114D-01  0.298801D+01 -0.278118D+01
      3  -0.260201D+01  0.978074D+00 -0.327814D+01 -0.183205D+01  0.560076D+00
                86            87            88            89            90 
      1   0.381867D+01  0.128417D+01 -0.868689D+00  0.353971D+01  0.374063D+00
      2  -0.119962D+01 -0.181539D+01 -0.867722D+00 -0.584770D+00 -0.899817D+00
      3   0.396234D+01  0.297736D+01 -0.431352D+00  0.190588D+01  0.134977D+01
                91            92            93            94            95 
      1  -0.143596D+01  0.325711D+01 -0.100232D+01  0.397993D+01 -0.895987D+01
      2  -0.181722D+01  0.972541D+00 -0.418942D-01  0.108422D+01 -0.342369D+01
      3  -0.108677D+01  0.376675D+01  0.906874D+00  0.765586D+01 -0.185620D+02
                96            97            98            99           100 
      1   0.161551D+00 -0.770979D+00  0.182471D+01  0.822071D+00  0.607077D+01
      2   0.347021D+01 -0.110231D+01  0.160264D+01 -0.714754D+00 -0.431736D+01
      3   0.148991D-01  0.154055D-01  0.213531D-01 -0.177726D+00 -0.891206D+01
               101           102           103           104           105 
      1   0.180252D+01  0.527348D+01  0.141585D+01  0.149780D+01 -0.494334D+00
      2  -0.930902D+00 -0.245077D+01 -0.182759D+01 -0.222055D+01 -0.650625D+00
      3  -0.292211D+01 -0.422342D+01 -0.126004D+01 -0.218039D+01  0.516422D+00
               106           107           108           109           110 
      1   0.492794D+01  0.985330D+00  0.557002D+01  0.754253D+00  0.591274D+00
      2  -0.572509D+01 -0.143830D+01 -0.133310D+01  0.158211D+00  0.122532D+00
      3  -0.886307D+01 -0.749387D+00 -0.304145D+01 -0.361030D+00  0.103431D+01
               111           112           113           114           115 
      1   0.301749D+00  0.133292D+01 -0.629078D+01 -0.574805D+01  0.447066D+00
      2   0.239238D-01 -0.212313D+00  0.151783D+01  0.801024D+00 -0.746277D+00
      3  -0.407349D+00  0.595758D+01 -0.659262D+01 -0.232463D+01  0.241826D+01
               116           117           118           119           120 
      1  -0.408566D+01 -0.393752D+01  0.178927D+01 -0.323966D+01  0.102103D+01
      2   0.140649D+01  0.889662D+00  0.355767D+01 -0.349735D+01 -0.182294D+01
      3  -0.259552D+01 -0.164987D+01 -0.822649D+01  0.691555D+01  0.171580D+01
               121           122           123           124           125 
      1  -0.132678D+01  0.503128D+01 -0.101810D+01 -0.860406D-01  0.297502D+01
      2  -0.483740D+01  0.709446D+01  0.456618D+01 -0.267815D+01  0.362082D+01
      3   0.959382D+01 -0.128989D+02 -0.615363D+01  0.484236D+00 -0.588487D+01
               126 
      1  -0.692830D-01
      2   0.462778D+01
      3  -0.394718D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.540710D+01 -0.692698D+00 -0.622511D+01 -0.188693D+01  0.525098D+01
      2  -0.932898D+00 -0.435647D+01  0.555554D+01 -0.207024D+01  0.174330D+01
      3   0.634000D+01  0.504917D+01  0.669569D+00  0.395717D+01 -0.699428D+01
      4   0.333526D+01 -0.538594D+01 -0.558996D+01 -0.233224D+01  0.241821D+01
      5  -0.341920D+01 -0.812338D+01 -0.154262D+02 -0.115293D+02  0.113327D+02
      6  -0.284264D+01  0.414985D+01  0.386867D+01  0.567939D+01  0.147555D+01
                 6             7             8             9            10 
      1  -0.799215D+01 -0.209899D+02 -0.925309D+01 -0.893876D+01  0.591725D+02
      2   0.457398D+01  0.879695D+01  0.539455D+00  0.480564D+01 -0.316782D+02
      3   0.341817D+01  0.121930D+02  0.871363D+01  0.413311D+01 -0.274943D+02
      4   0.812671D+01 -0.127878D+02 -0.978986D+00  0.435381D+00  0.604276D+01
      5  -0.313219D+01 -0.151766D+02 -0.432567D+00 -0.745770D+01  0.151704D+02
      6  -0.108920D+02  0.281228D+01 -0.895105D+01  0.146918D+01 -0.135951D+01
                11            12            13            14            15 
      1  -0.314632D+01  0.789023D+01 -0.143288D+02  0.132360D+02  0.559540D+01
      2   0.715650D+01 -0.636445D+01  0.140603D+02  0.498521D+01 -0.584923D+01
      3  -0.401018D+01 -0.152578D+01  0.268502D+00 -0.182212D+02  0.253834D+00
      4   0.278445D+02  0.194012D+01  0.318167D+02  0.591774D+00  0.162468D+01
      5   0.187451D+00  0.331100D+02  0.116276D+01  0.254537D+01  0.251143D+01
      6   0.648638D+01  0.416661D+01  0.540327D+01 -0.900206D+01  0.110922D+02
                16            17            18            19            20 
      1   0.987027D+01  0.807353D+01  0.100236D+02 -0.975003D+00  0.608453D+01
      2  -0.103805D+02 -0.515707D+01 -0.244137D+02  0.848228D+01 -0.143170D+01
      3   0.510203D+00 -0.291646D+01  0.143901D+02 -0.750728D+01 -0.465284D+01
      4   0.591428D+01 -0.166101D+01  0.399086D+01  0.244801D+01  0.164393D+01
      5   0.380112D+02  0.666924D+01  0.268514D+02 -0.363473D+01 -0.107724D+01
      6   0.667213D+01  0.100296D+02 -0.535944D+00 -0.372893D+01 -0.531245D+01
                21            22            23            24            25 
      1   0.645991D+01 -0.233319D+00 -0.427757D+00  0.589010D-01  0.111443D+02
      2   0.221319D+01  0.212158D+01 -0.291463D+01  0.254207D+01 -0.844530D+00
      3  -0.867311D+01 -0.188826D+01  0.334239D+01 -0.260097D+01 -0.102998D+02
      4  -0.343497D+01 -0.602341D+01 -0.652617D+01  0.165735D+01  0.463558D+01
      5  -0.577662D+01  0.262700D+01 -0.917323D+00 -0.693392D+01 -0.320790D+01
      6  -0.624899D+01 -0.169976D+01  0.150881D+01 -0.262092D+01 -0.508650D+01
                26            27            28            29            30 
      1   0.156487D+01  0.687444D+01  0.707365D+01 -0.104536D+02 -0.246372D+00
      2   0.990239D+01  0.613866D+01 -0.708070D+00  0.144794D+02  0.546696D+00
      3  -0.114673D+02 -0.130131D+02 -0.636558D+01 -0.402586D+01 -0.300323D+00
      4   0.133238D+01 -0.542469D+01  0.148447D+01  0.482961D+01  0.549103D+01
      5  -0.348023D+01 -0.942750D+01 -0.214034D+01  0.740642D+00  0.506096D+01
      6  -0.214008D+01 -0.868550D+01  0.499170D+01 -0.733996D+00  0.715093D+01
                31            32            33            34            35 
      1  -0.517713D+01  0.564481D+00  0.870900D+01 -0.309626D+01  0.959610D+01
      2   0.903574D+01 -0.122544D+01 -0.131735D+02  0.412148D+01 -0.183743D+02
      3  -0.385861D+01  0.660956D+00  0.446449D+01 -0.102521D+01  0.877825D+01
      4   0.897100D+01  0.102139D+02 -0.375243D+01  0.431965D+01 -0.448639D+01
      5  -0.661021D+00 -0.221883D+01  0.254148D+01  0.478667D+01  0.109286D+01
      6  -0.177101D+01 -0.166412D+02  0.482562D+01  0.544673D+01  0.995781D+00
                36            37            38            39            40 
      1   0.104056D+01 -0.605669D+01 -0.501642D+01  0.134900D+01 -0.252736D+01
      2  -0.344495D+01  0.117978D+01  0.203924D+01 -0.861159D+01  0.436435D+01
      3   0.240438D+01  0.487690D+01  0.297718D+01  0.726259D+01 -0.183699D+01
      4   0.607441D+01 -0.506486D+01  0.196804D+01  0.196562D+01 -0.102442D+02
      5  -0.425799D+01  0.803692D+01  0.224433D+01 -0.299728D+01  0.438304D+01
      6  -0.238682D+01  0.454904D+00 -0.393396D+00  0.105486D+00 -0.185479D+01
                41            42            43            44            45 
      1   0.164475D+02 -0.301120D+01  0.135295D+02  0.225149D+01 -0.474653D+00
      2  -0.277278D+02 -0.970125D+00 -0.107504D+02  0.287452D+01 -0.426979D+00
      3   0.112803D+02  0.398133D+01 -0.277910D+01 -0.512601D+01  0.901632D+00
      4   0.183342D+02 -0.475285D+01  0.889387D+01 -0.255193D+01  0.206973D+01
      5  -0.821490D+01  0.385215D+01 -0.804303D+00  0.184712D+01  0.928376D+01
      6   0.730756D+01 -0.983657D+01  0.283542D+01  0.737892D+00  0.268891D+01
                46            47            48            49            50 
      1   0.373216D+01 -0.695652D+01  0.100924D+01 -0.563998D+01 -0.294622D+02
      2   0.336167D+01  0.314026D+01  0.416264D+00 -0.375265D+00  0.532573D+02
      3  -0.709382D+01  0.381625D+01 -0.142551D+01  0.601524D+01 -0.237952D+02
      4  -0.841631D+01  0.139263D+02 -0.351061D+01  0.187553D+02 -0.352081D+02
      5   0.372054D+01 -0.351948D+01  0.556829D+01 -0.231039D+01  0.110740D+02
      6  -0.214688D+01  0.178948D+01 -0.177661D+01  0.282312D+01 -0.112008D+02
                51            52            53            54            55 
      1   0.717299D+01  0.790166D+00  0.324318D+01 -0.788508D+01  0.421833D+02
      2  -0.532716D+01  0.142407D+01 -0.444695D+01  0.450967D+01 -0.271822D+02
      3  -0.184583D+01 -0.221423D+01  0.120378D+01  0.337541D+01 -0.150012D+02
      4   0.642388D+01 -0.450951D+01  0.510301D+01 -0.891806D+01  0.336879D+01
      5  -0.932899D+01  0.492612D+01 -0.987787D+01  0.648330D+01 -0.160984D+02
      6   0.163434D+02 -0.286368D+01  0.153429D+02 -0.684373D+01  0.118087D+01
                56            57            58            59            60 
      1   0.296741D+01 -0.857858D+01 -0.689726D+01  0.834646D+01  0.250462D+01
      2  -0.744094D-01  0.107610D+02  0.611484D+01 -0.423291D+01 -0.211157D+01
      3  -0.289300D+01 -0.218244D+01  0.782417D+00 -0.411355D+01 -0.393055D+00
      4   0.933355D+01 -0.441742D+00  0.141810D+02 -0.916645D+01 -0.317868D+01
      5  -0.390859D+00  0.156253D+02  0.349463D+01 -0.388588D+01 -0.321990D+01
      6  -0.988653D+00  0.678429D+00 -0.265329D+01  0.293178D+01  0.676209D+01
                61            62            63            64            65 
      1  -0.112546D+02 -0.167433D+01  0.337904D+01  0.269171D+01 -0.140955D+01
      2   0.109223D+02  0.181120D+00 -0.145652D+02 -0.640017D+01  0.176673D+00
      3   0.332391D+00  0.149321D+01  0.111861D+02  0.370846D+01  0.123287D+01
      4  -0.396453D+01 -0.103764D+01  0.617214D+00  0.376547D+01  0.537971D+01
      5   0.164521D+02  0.166464D+01 -0.199570D+02  0.883206D+01  0.340029D+01
      6  -0.119256D+01  0.420324D+01  0.119353D+01  0.458561D+01  0.400629D+01
                66            67            68            69            70 
      1  -0.197797D+01 -0.106937D+01 -0.452926D+01 -0.334930D+01 -0.398029D+01
      2  -0.548747D+01  0.260129D+00  0.180190D+01  0.101423D+01 -0.411459D+01
      3   0.746544D+01  0.809240D+00  0.272737D+01  0.233507D+01  0.809488D+01
      4   0.399841D+01  0.472577D+01  0.323070D+01  0.312030D+01  0.268489D+01
      5   0.116599D+02  0.228575D+01  0.307072D+01  0.298144D+01  0.100145D+02
      6   0.511711D+01  0.394838D+01  0.507627D+01  0.860517D+01  0.526958D+01
                71            72            73            74            75 
      1  -0.485512D+01 -0.153143D+02  0.380730D+00  0.148863D+01 -0.207329D+01
      2  -0.118998D+01 -0.136742D+02 -0.543561D+00  0.305910D+00  0.348172D+00
      3   0.604511D+01  0.289885D+02  0.162831D+00 -0.179454D+01  0.172512D+01
      4   0.342362D+01  0.515090D+01  0.773582D+00  0.302854D+01 -0.127615D+01
      5   0.376468D+01  0.160201D+02 -0.100402D+01 -0.149157D+01  0.547619D+01
      6   0.847849D+01  0.147914D+02 -0.253592D+01 -0.368203D-01 -0.358219D+00
                76            77            78            79            80 
      1   0.418006D+01 -0.738827D+01  0.112714D+02 -0.358418D+00  0.639051D+01
      2  -0.282653D+01  0.189812D+01  0.119972D+00  0.769446D+00  0.153931D+01
      3  -0.135353D+01  0.549015D+01 -0.113914D+02 -0.411028D+00 -0.792982D+01
      4   0.317671D+01  0.556889D+01 -0.410925D+01 -0.151693D+00 -0.160773D+01
      5  -0.421439D+00 -0.669934D+01  0.104516D+02  0.446045D+01  0.414314D+01
      6  -0.363454D+00 -0.124679D+02  0.132349D+02 -0.832710D+00  0.996825D+01
                81            82            83            84            85 
      1  -0.112628D+02  0.761430D+01 -0.194164D+01 -0.132958D+01 -0.249560D+01
      2  -0.635838D+01 -0.572444D+01  0.196085D+01  0.496282D+01  0.230503D+01
      3   0.176212D+02 -0.188987D+01 -0.192089D-01 -0.363325D+01  0.190574D+00
      4   0.186256D+01 -0.729518D+01  0.823002D+01  0.677068D+01  0.803113D+01
      5  -0.811916D+01 -0.109349D+02  0.801065D+01  0.144297D+02  0.850234D+01
      6  -0.114459D+02  0.522736D+01 -0.420772D+01 -0.414384D+01 -0.547191D+01
                86            87            88            89            90 
      1  -0.400900D+01 -0.323252D+01  0.577907D+00 -0.186596D+01 -0.396276D+01
      2   0.333284D+01 -0.167620D+01  0.373076D+01 -0.175318D+01 -0.707330D+01
      3   0.676157D+00  0.490872D+01 -0.430867D+01  0.361914D+01  0.110361D+02
      4  -0.118563D+02 -0.910418D+01  0.467429D+01 -0.473451D+01 -0.660123D+01
      5  -0.105697D+02 -0.107814D+02  0.110510D+02 -0.701697D+01 -0.132862D+02
      6   0.102992D+02  0.104504D+02 -0.383218D+01  0.837778D+01  0.842086D+01
                91            92            93            94            95 
      1  -0.795248D+00  0.388611D+01 -0.869162D-01  0.150262D+02 -0.467373D+01
      2   0.293940D+01 -0.153523D+01 -0.119171D+01 -0.109907D+02  0.483291D+01
      3  -0.214415D+01 -0.235089D+01  0.127863D+01 -0.403550D+01 -0.159179D+00
      4   0.762390D+01  0.126197D+01 -0.173771D+01  0.732357D+00  0.155673D+02
      5   0.485678D+00 -0.238454D+01 -0.118639D+00 -0.751980D+01 -0.136504D+01
      6  -0.162966D+01 -0.630574D+00  0.241647D+01 -0.136427D+01 -0.495264D+01
                96            97            98            99           100 
      1  -0.335429D+01  0.116249D+01  0.352326D+00 -0.887535D+00  0.814738D+00
      2   0.423663D+01 -0.414860D+00  0.348560D+00 -0.153754D+01 -0.230100D+01
      3  -0.882342D+00 -0.747631D+00 -0.700886D+00  0.242507D+01  0.148626D+01
      4  -0.330594D+01 -0.221339D+01 -0.284270D+01  0.314509D+01 -0.535736D+01
      5   0.757321D+01  0.319929D+01  0.273655D+01 -0.349879D+01  0.251542D+01
      6   0.120163D+01  0.172104D+01  0.276516D+01 -0.317264D+01 -0.495645D+01
               101           102           103           104           105 
      1   0.692010D+01 -0.973926D+00  0.207600D+01 -0.564758D-01  0.140279D+01
      2  -0.979064D+01  0.241767D+00 -0.368972D+01  0.162636D+01 -0.150364D+01
      3   0.287054D+01  0.732159D+00  0.161372D+01 -0.156988D+01  0.100852D+00
      4   0.380346D+01 -0.454667D+01  0.286082D+01 -0.293827D+01  0.148809D+01
      5  -0.415944D+00  0.114750D+01 -0.437804D-01  0.142867D+01 -0.165167D+01
      6   0.275648D+01 -0.760140D+01  0.213491D+01 -0.182828D+01  0.238834D+01
               106           107           108           109           110 
      1  -0.485979D+00  0.546908D+01 -0.487874D+01 -0.529778D+00  0.364111D+01
      2  -0.198427D+01 -0.665900D+01 -0.477572D+00  0.192295D+01 -0.673679D+01
      3   0.247025D+01  0.118991D+01  0.535631D+01 -0.139317D+01  0.309568D+01
      4  -0.795785D+01  0.169698D+01 -0.497513D+01 -0.135080D-01  0.472134D+01
      5   0.268288D+01 -0.126852D+01  0.252794D+01 -0.496670D+00  0.999601D+00
      6  -0.492082D+01  0.441770D+01 -0.100262D+02  0.543669D+00 -0.109359D+01
               111           112           113           114           115 
      1   0.151839D+00  0.251729D+01 -0.262011D+02 -0.670105D+01  0.302220D+00
      2   0.634252D-01 -0.452822D+01  0.454790D+02  0.108015D+02 -0.326543D+00
      3  -0.215264D+00  0.201092D+01 -0.192779D+02 -0.410045D+01  0.243232D-01
      4   0.839866D+00  0.542510D+01 -0.264609D+00 -0.414181D+00  0.169410D+01
      5   0.175507D+01 -0.290686D+00  0.114204D+01  0.758037D+00  0.145954D+01
      6  -0.542652D+00 -0.158478D+01  0.146220D+02  0.911257D+01 -0.529293D+00
               116           117           118           119           120 
      1  -0.120571D+02 -0.672370D+01 -0.376992D+01  0.863360D+01  0.387339D+01
      2   0.184499D+02  0.754220D+01  0.451973D+01 -0.733601D+01 -0.307461D+01
      3  -0.639279D+01 -0.818498D+00 -0.749806D+00 -0.129759D+01 -0.798776D+00
      4   0.952091D+00  0.429386D+00  0.308585D+00 -0.360567D+01 -0.900540D+00
      5   0.103733D+01  0.657752D+00 -0.160130D+01  0.138741D+01 -0.420298D+00
      6   0.130562D+02  0.837950D+01  0.221589D+01 -0.579127D+01 -0.283200D+01
               121           122           123           124           125 
      1   0.144538D+02 -0.184172D+02 -0.878622D+01  0.316770D+01 -0.694708D+01
      2  -0.977651D+01  0.197829D+02  0.674619D+01 -0.570247D+00  0.403372D+01
      3  -0.467729D+01 -0.136573D+01  0.204003D+01 -0.259745D+01  0.291335D+01
      4  -0.479073D+00  0.130385D+02  0.560792D+01 -0.123184D+01  0.739281D+01
      5   0.320932D+00  0.327756D+01  0.437874D+01  0.174221D+01  0.212418D+01
      6  -0.379441D+01  0.124390D+02  0.842698D+01 -0.249585D+01  0.969748D+01
               126 
      1  -0.705188D+01
      2   0.291303D+01
      3   0.413885D+01
      4   0.214357D+01
      5   0.361140D+01
      6   0.572078D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180415D+01      0.458569D+01      0.152962D+02
   x         -0.547114D+00     -0.139063D+01     -0.463863D+01
   y          0.162828D+01      0.413868D+01      0.138051D+02
   z          0.551660D+00      0.140218D+01      0.467717D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.681954D+02      0.101055D+02      0.112439D+02
   aniso      0.930910D+01      0.137947D+01      0.153486D+01
   xx         0.716604D+02      0.106190D+02      0.118152D+02
   yx         0.243582D+01      0.360951D+00      0.401612D+00
   yy         0.701116D+02      0.103895D+02      0.115598D+02
   zx         0.618175D+00      0.916041D-01      0.101923D+00
   zy         0.503304D+00      0.745819D-01      0.829836D-01
   zz         0.628142D+02      0.930810D+01      0.103567D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.752234D+02      0.111470D+02      0.124027D+02
   aniso      0.108752D+02      0.161155D+01      0.179309D+01
   xx         0.795970D+02      0.117951D+02      0.131238D+02
   yx         0.300359D+01      0.445086D+00      0.495225D+00
   yy         0.769793D+02      0.114072D+02      0.126922D+02
   zx        -0.568593D+00     -0.842567D-01     -0.937483D-01
   zy        -0.432644D+00     -0.641112D-01     -0.713334D-01
   zz         0.690939D+02      0.102387D+02      0.113920D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.24641604         -2.03519886          1.24324173
    16         -3.93449348         -0.07327055          0.32594033
     6          1.27263411         -0.61969111          1.20752953
     7          1.38492540          1.66648138          2.75516855
     6          2.05435184          0.01528484         -1.52550917
     8          1.62225679         -1.35295206         -3.28555090
     8          3.30291008          2.19478524         -1.74161525
     1          2.73660394         -1.91549721          1.88735268
     1         -1.15485379         -3.67762515          0.01352977
     1         -1.66511488         -2.67009889          3.15755579
     1          3.28340613          2.94013493         -0.03665214
     1         -0.30897994          2.57143491          2.70138140
     1          1.81222594          1.28242030          4.57722152
     1         -3.33061289          0.07916722         -2.13585874

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180415D+01      0.458569D+01      0.152962D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.180415D+01      0.458569D+01      0.152962D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.681954D+02      0.101055D+02      0.112439D+02
   aniso      0.930910D+01      0.137947D+01      0.153486D+01
   xx         0.721405D+02      0.106901D+02      0.118944D+02
   yx         0.274072D+01      0.406133D+00      0.451884D+00
   yy         0.640441D+02      0.949035D+01      0.105594D+02
   zx         0.106433D+01      0.157717D+00      0.175484D+00
   zy         0.195503D+01      0.289706D+00      0.322341D+00
   zz         0.684016D+02      0.101361D+02      0.112779D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.752234D+02      0.111470D+02      0.124027D+02
   aniso      0.108752D+02      0.161155D+01      0.179309D+01
   xx         0.793110D+02      0.117527D+02      0.130766D+02
   yx         0.432392D+01      0.640738D+00      0.712917D+00
   yy         0.716539D+02      0.106180D+02      0.118141D+02
   zx         0.604388D+00      0.895610D-01      0.996501D-01
   zy         0.234583D+01      0.347616D+00      0.386775D+00
   zz         0.747053D+02      0.110702D+02      0.123172D+02

 ----------------------------------------------------------------------

 Test job not archived.
 1\1\GINC-CPN-U23-17\Freq\RLC-PBEPBE\Gen\C3H7N1O2S1\PIERPA\16-Aug-2021\
 0\\#P LC-PBEPBE/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=200,Tigh
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 0000,3/108=0336000000,3/119=1000000000,3/120=1000000000,3/130=-1,3/131
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 I WANT IT ALL - RICH, THIN, AND CHOCOLATE.
 Job cpu time:       0 days  1 hours 21 minutes  8.1 seconds.
 Elapsed time:       0 days  0 hours 10 minutes 10.7 seconds.
 File lengths (MBytes):  RWF=    218 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Mon Aug 16 21:27:53 2021.
